Molecule ID: 135857565

IUPAC Name: 3-[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2-phenyldiazenyl-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 phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid.

SMILES: C=CC1=C(C)C(O)=N/C1=C\c1[nH]c(N=Nc2ccccc2)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][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][C][C]

InChI: InChI=1S/C22H22N4O3/c1-4-16-14(3)22(29)24-19(16)12-18-13(2)17(10-11-20(27)28)21(23-18)26-25-15-8-6-5-7-9-15/h4-9,12,23H,1,10-11H2,2-3H3,(H,24,29)(H,27,28)/b19-12-,26-25?

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.5