Molecule ID: 91826588

IUPAC Name: 4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid

Description: The molecule is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 2,4-disulfophenyl group. The disodium salt is the biological stain 'azocarmine B'. It is an arenesulfonic acid, an imine and an organic heterotetracyclic compound. It is a conjugate acid of an azocarmine B(2-).

SMILES: O=S(=O)(O)c1ccc(N=c2cc3n(-c4ccccc4)c4ccccc4nc-3c3ccc(S(=O)(=O)O)cc23)c(S(=O)(=O)O)c1

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][P][N][=C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][N][Ring1][#Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring2][#Branch1]

InChI: InChI=1S/C28H19N3O9S3/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17/h1-16H,(H,32,33,34)(H,35,36,37)(H,38,39,40)

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: 2.7