3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid; iron(3+); thiocyanate

Systemtic Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-porphyrin-21,23-diid-2-yl]propanoic acid; iron(3+); thiocyanate Openeye Name: ferric 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphyrin-21,23-diid-2-yl]propanoic acid thiocyanate CAS Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-2-porphyrin-21,23-diidyl]propanoic acid; iron(3+); thiocyanate IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid; iron(3+); thiocyanate Traditional Name: ferric 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-porphine-21,23-diid-2-yl]propionic acid thiocyanate Formula: C35H32FeN5O4S MolecularWeight: 674.56968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.C(#N)[S-].[Fe+3]

Isomeric SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.C(#N)[S-].[Fe+3]

InChI

InChI=1S/C34H34N4O4.CHNS.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;2-1-3;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);3H;/q;;+3/p-3