iron(3+); 2-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(carboxymethyl)phenyl]-3,4,21,23-tetrahydroporphyrin-5-yl]phenyl]ethanoic acid

Systemtic Name: iron(3+); 2-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(carboxymethyl)phenyl]-3,4,21,23-tetrahydroporphyrin-5-yl]phenyl]ethanoic acid Openeye Name: ferric 2-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(carboxymethyl)phenyl]-3,4,21,23-tetrahydroporphyrin-5-yl]phenyl]acetic acid CAS Name: iron(3+); 2-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(carboxymethyl)phenyl]-3,4,21,23-tetrahydroporphyrin-5-yl]phenyl]acetic acid IUPAC Name: iron(3+); 2-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(carboxymethyl)phenyl]-3,4,21,23-tetrahydroporphyrin-5-yl]phenyl]acetic acid Traditional Name: ferric 2-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(carboxymethyl)phenyl]-3,4,21,23-tetrahydroporphin-5-yl]phenyl]acetic acid Formula: C52H40FeN4O8+3 MolecularWeight: 904.741

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C2C(=C3C=CC(=N3)C(=C4C=CC(=C(C5=NC(=C(C1N2)C6=CC=C(C=C6)CC(=O)O)C=C5)C7=CC=C(C=C7)CC(=O)O)N4)C8=CC=C(C=C8)CC(=O)O)C9=CC=C(C=C9)CC(=O)O.[Fe+3]

Isomeric SMILES

C1C=C2/C(=C\3/C=CC(=N3)/C(=C\4/C=C/C(=C(/C5=N/C(=C(\C1N2)/C6=CC=C(C=C6)CC(=O)O)/C=C5)\C7=CC=C(C=C7)CC(=O)O)/N4)/C8=CC=C(C=C8)CC(=O)O)/C9=CC=C(C=C9)CC(=O)O.[Fe+3]

InChI

InChI=1S/C52H40N4O8.Fe/c57-45(58)25-29-1-9-33(10-2-29)49-37-17-19-39(53-37)50(34-11-3-30(4-12-34)26-46(59)60)41-21-23-43(55-41)52(36-15-7-32(8-16-36)28-48(63)64)44-24-22-42(56-44)51(40-20-18-38(49)54-40)35-13-5-31(6-14-35)27-47(61)62;/h1-23,44,53,56H,24-28H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+3/b49-37-,50-39-,51-40-,52-43-;