Molecule ID: 170300

IUPAC Name: 4-[2,9-dimethyl-7-(4-sulfophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonic acid

Description: The molecule is a phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 1,10-phenanthroline.

SMILES: Cc1cc(-c2ccc(S(=O)(=O)O)cc2)c2ccc3c(-c4ccc(S(=O)(=O)O)cc4)cc(C)nc3c2n1

SELFIES: [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][=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][Branch1][C][C][N][=C][Ring1][P][C][Ring2][Ring1][Branch1][=N][Ring2][Ring2][Ring1]

InChI: InChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 4.0