Molecule ID: 104312

IUPAC Name: 4-[7-(4-sulfophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid

Description: The molecule is a member of the class of phenanthrolines that is 4,7-diphenyl-1,10-phenanthroline carrying two additional sulfo substituents at positions 4' and 4'' It has a role as an iron chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 4,7-diphenyl-1,10-phenanthroline.

SMILES: O=S(=O)(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(S(=O)(=O)O)cc4)ccnc23)cc1

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

InChI: InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14H,(H,27,28,29)(H,30,31,32)

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 3.2