[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium; copper(1+); iron(2+); hexacyanide

Systemtic Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium; copper(1+); iron(2+); hexacyanide Openeye Name: dicuprous ferrous [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium hexacyanide CAS Name: [9-(2-carboxyphenyl)-6-(diethylamino)-3-xanthenylidene]-diethylammonium; copper(1+); iron(2+); hexacyanide IUPAC Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium; copper(1+); iron(2+); hexacyanide Traditional Name: dicuprous ferrous [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium hexacyanide Formula: C62H62Cu2FeN10O6 MolecularWeight: 1226.15608

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Cu+].[Cu+]

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Cu+].[Cu+]

InChI

InChI=1S/2C28H30N2O3.6CN.2Cu.Fe/c2*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;6*1-2;;;/h2*9-18H,5-8H2,1-4H3;;;;;;;;;/q;;6*-1;2*+1;+2/p+2