iron(3+); (20Z)-5,10,15-tris(1-methylpyridin-1-ium-2-yl)-20-(1-methylpyridin-2-ylidene)porphyrin-22-ide; ethanoate

Systemtic Name: iron(3+); (20Z)-5,10,15-tris(1-methylpyridin-1-ium-2-yl)-20-(1-methylpyridin-2-ylidene)porphyrin-22-ide; ethanoate Openeye Name: ferric (20Z)-5,10,15-tris(1-methylpyridin-1-ium-2-yl)-20-(1-methyl-2-pyridylidene)porphyrin-22-ide acetate CAS Name: iron(3+); (20Z)-5,10,15-tris(1-methyl-2-pyridin-1-iumyl)-20-(1-methyl-2-pyridinylidene)porphyrin-22-ide; acetate IUPAC Name: iron(3+); (20Z)-5,10,15-tris(1-methylpyridin-1-ium-2-yl)-20-(1-methylpyridin-2-ylidene)porphyrin-22-ide; acetate Traditional Name: ferric (20Z)-5,10,15-tris(1-methylpyridin-1-ium-2-yl)-20-(1-methyl-2-pyridylidene)porphin-22-ide acetate Formula: C46H39FeN8O2+4 MolecularWeight: 791.69926

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].CN1C=CC=CC1=C2C3=NC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7C)C8=CC=CC=[N+]8C)C=C4)C9=CC=CC=[N+]9C)C=C3.[Fe+3]

Isomeric SMILES

CC(=O)[O-].CN\1C=CC=C/C1=C\2/C3=NC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7C)C8=CC=CC=[N+]8C)C=C4)C9=CC=CC=[N+]9C)C=C3.[Fe+3]

InChI

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