iron(2+); 5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,23-diide

Systemtic Name: iron(2+); 5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,23-diide Openeye Name: ferrous 5,10,15,20-tetrakis(p-tolyl)porphyrin-22,23-diide CAS Name: iron(2+); 5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,23-diide IUPAC Name: iron(2+); 5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,23-diide Traditional Name: ferrous 5,10,15,20-tetrakis(p-tolyl)porphine-22,23-diide Formula: C48H36FeN4 MolecularWeight: 724.67124

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C9=CC=C(C=C9)C)[N-]3.[Fe+2]

Isomeric SMILES

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C9=CC=C(C=C9)C)[N-]3.[Fe+2]

InChI

InChI=1S/C48H36N4.Fe/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;/h5-28H,1-4H3;/q-2;+2