1.0 2010-04-08 22:08:12 UTC 2015-07-20 22:25:01 UTC FDB008679 C.I. Pigment Red 149 FDA approved colourant for food contact polymers C.I. Pigment Red 149 C40H26N2O4 598.6454 598.18925733 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 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 4948-15-6 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 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 FDXVHZCFTCIKDD-UHFFFAOYSA-N 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. Phenanthrenes and derivatives Organic compounds Benzenoids Phenanthrenes and derivatives Aromatic heteropolycyclic compounds Anthracenes Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Isoquinolones and derivatives Lactams Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyridinones m-Xylenes Anthracene Aromatic heteropolycyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Isoquinoline Isoquinolone Lactam M-xylene Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenanthrene Pyridine Pyridinone Xylene logp 5.95 ALOGPS logs -7.03 ALOGPS solubility 5.55e-05 g/l ALOGPS logp 8.53 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac 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 ChemAxon average_mass 598.6454 ChemAxon mono_mass 598.18925733 ChemAxon 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 ChemAxon formula C40H26N2O4 ChemAxon inchi 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 ChemAxon inchikey FDXVHZCFTCIKDD-UHFFFAOYSA-N ChemAxon polar_surface_area 74.76 ChemAxon refractivity 179.2 ChemAxon polarizability 69.07 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12073 Specdb::MsMs 106698 Specdb::MsMs 106699 Specdb::MsMs 106700 Specdb::MsMs 173517 Specdb::MsMs 173518 Specdb::MsMs 173519 Specdb::MsMs 2747395 Specdb::MsMs 2747396 Specdb::MsMs 2747397 Specdb::MsMs 2931522 Specdb::MsMs 2931523 Specdb::MsMs 2931524 HMDB31986 #<Reference:0x000055ce32c10218>