iron(3+); 5,10,15,20-tetrakis(1-methylpyridin-1-ium-3-yl)porphyrin-22,23-diide; ethanoate

Systemtic Name: iron(3+); 5,10,15,20-tetrakis(1-methylpyridin-1-ium-3-yl)porphyrin-22,23-diide; ethanoate Openeye Name: ferric 5,10,15,20-tetrakis(1-methylpyridin-1-ium-3-yl)porphyrin-22,23-diide acetate CAS Name: iron(3+); 5,10,15,20-tetrakis(1-methyl-3-pyridin-1-iumyl)porphyrin-22,23-diide; acetate IUPAC Name: iron(3+); 5,10,15,20-tetrakis(1-methylpyridin-1-ium-3-yl)porphyrin-22,23-diide; acetate Traditional Name: ferric 5,10,15,20-tetrakis(1-methylpyridin-1-ium-3-yl)porphine-22,23-diide acetate Formula: C46H39FeN8O2+4 MolecularWeight: 791.69926

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].C[N+]1=CC=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C[N+](=CC=C7)C)C8=C[N+](=CC=C8)C)C9=C[N+](=CC=C9)C)[N-]3.[Fe+3]

Isomeric SMILES

CC(=O)[O-].C[N+]1=CC=CC(=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C[N+](=CC=C7)C)C8=C[N+](=CC=C8)C)C9=C[N+](=CC=C9)C)[N-]3.[Fe+3]

InChI

InChI=1S/C44H36N8.C2H4O2.Fe/c1-49-21-5-9-29(25-49)41-33-13-15-35(45-33)42(30-10-6-22-50(2)26-30)37-17-19-39(47-37)44(32-12-8-24-52(4)28-32)40-20-18-38(48-40)43(36-16-14-34(41)46-36)31-11-7-23-51(3)27-31;1-2(3)4;/h5-28H,1-4H3;1H3,(H,3,4);/q+2;;+3/p-1