Molecule ID: 53356692

IUPAC Name: 3-[18-(2-carboxylatoethyl)-3,7,7,8,12,13,17-heptamethyl-8H-porphyrin-21,23-diid-2-yl]propanoate;iron

Description: The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is a conjugate base of an iron methylchlorin.

SMILES: CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C)C(C)C4(C)C)c(C)c3CCC(=O)[O-].[Fe]

SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][N-1][C][Branch2][Ring2][=Branch2][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Branch1][C][C][C][Ring1][P][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O-1].[Fe]

InChI: InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/p-4

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