Molecule ID: 135857566

IUPAC Name: 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(2-ethoxycarbonylphenyl)diazenyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

Description: The molecule is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is an azo compound and a member of dipyrrins.

SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(N=Nc2ccccc2C(=O)OCC)c(CCC(=O)O)c1C

SELFIES: [C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=N][/C][Ring1][#Branch1][=C][\C][NH1][C][Branch2][Ring1][C][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][#Branch1][C]

InChI: InChI=1S/C25H26N4O5/c1-5-16-15(4)24(32)27-21(16)13-20-14(3)17(11-12-22(30)31)23(26-20)29-28-19-10-8-7-9-18(19)25(33)34-6-2/h5,7-10,13,26H,1,6,11-12H2,2-4H3,(H,27,32)(H,30,31)/b21-13-,29-28?

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 3.7