3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid; iron(3+); cyanide

Systemtic Name: 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid; iron(3+); cyanide Openeye Name: ferric 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid cyanide CAS Name: 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-2-porphyrin-21,24-diidyl]propanoic acid; iron(3+); cyanide IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid; iron(3+); cyanide Traditional Name: ferric 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-porphine-21,24-diid-2-yl]propionic acid cyanide Formula: C35H36FeN5O4 MolecularWeight: 646.53644

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C)C.[C-]#N.[Fe+3]

Isomeric SMILES

CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C)C.[C-]#N.[Fe+3]

InChI

InChI=1S/C34H38N4O4.CN.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;1-2;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);;/q;-1;+3/p-2