Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:12 UTC |
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Update date | 2015-07-20 22:25:01 UTC |
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Primary ID | FDB008679 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | C.I. Pigment Red 149 |
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Description | C.I. Pigment Red 149 belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review a significant number of articles have been published on C.I. Pigment Red 149. |
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CAS Number | 4948-15-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C40H26N2O4 |
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IUPAC name | 7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone |
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InChI Identifier | InChI=1S/C40H26N2O4/c1-19-13-20(2)16-23(15-19)41-37(43)29-9-5-25-27-7-11-31-36-32(40(46)42(39(31)45)24-17-21(3)14-22(4)18-24)12-8-28(34(27)36)26-6-10-30(38(41)44)35(29)33(25)26/h5-18H,1-4H3 |
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InChI Key | FDXVHZCFTCIKDD-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC(=CC(C)=C1)N1C(=O)C2=CC=C3C4=CC=C5C(=O)N(C6=CC(C)=CC(C)=C6)C(=O)C6=C5C4=C(C=C6)C4=C3C2=C(C=C4)C1=O |
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Average Molecular Weight | 598.6454 |
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Monoisotopic Molecular Weight | 598.18925733 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Not Available |
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Direct Parent | Phenanthrenes and derivatives |
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Alternative Parents | |
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Substituents | - Anthracene
- Phenanthrene
- Isoquinolone
- Isoquinoline
- M-xylene
- Xylene
- Pyridinone
- Pyridine
- Monocyclic benzene moiety
- Heteroaromatic compound
- Lactam
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | C.I. Pigment Red 149, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-0300390000-438766a685722ed74c1e | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000090000-31a3e8d56df86c83fe7a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000090000-d6d24006d48ce7d3c6ae | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l2-1000090000-b920ceedb98087f8bffe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000090000-d39376bb36c2b94d2226 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000090000-9336ac55a26784a8493b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0000090000-bf6ac0091b4abc43880e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000090000-cf56406c8316d7041e91 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000090000-cf56406c8316d7041e91 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-0000190000-5aeafe0c7514c1070eba | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000090000-0f8545fe0f2ba8d0240a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000090000-0f8545fe0f2ba8d0240a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000190000-7581fd284ace7136c40c | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56322 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62555 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31986 |
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CRC / DFC (Dictionary of Food Compounds) ID | KNK85-R:DPY02-X |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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