iron(3+); 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide; ethanoate

Systemtic Name: iron(3+); 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide; ethanoate Openeye Name: ferric 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide acetate CAS Name: iron(3+); 5,10,15,20-tetrakis(1-methyl-4-pyridin-1-iumyl)porphyrin-22,24-diide; acetate IUPAC Name: iron(3+); 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide; acetate Traditional Name: ferric 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphine-22,24-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=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)[N-]3.[Fe+3]

Isomeric SMILES

CC(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)[N-]3.[Fe+3]

InChI

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