4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-23,24-dihydroporphyrin-5-yl]benzoate; iron(2+)

Systemtic Name: 4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-23,24-dihydroporphyrin-5-yl]benzoate; iron(2+) Openeye Name: ferrous 4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-23,24-dihydroporphyrin-5-yl]benzoate CAS Name: 4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-23,24-dihydroporphyrin-5-yl]benzoate; iron(2+) IUPAC Name: 4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-23,24-dihydroporphyrin-5-yl]benzoate; iron(2+) Traditional Name: ferrous 4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-23,24-dihydroporphin-5-yl]benzoate Formula: C48H28FeN4O8 MolecularWeight: 844.60292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=C(C=C7)C(=O)O)C=C5)C8=CC=C(C=C8)C(=O)[O-])C=C4)C9=CC=C(C=C9)C(=O)[O-])N3)C(=O)O.[Fe+2]

Isomeric SMILES

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=C(C=C7)C(=O)O)C=C5)C8=CC=C(C=C8)C(=O)[O-])C=C4)C9=CC=C(C=C9)C(=O)[O-])N3)C(=O)O.[Fe+2]

InChI

InChI=1S/C48H30N4O8.Fe/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24,49-50H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);/q;+2/p-2