copper(1+); ethanenitrile; 4,7-phenanthroline-4,7-diide

Systemtic Name: copper(1+); ethanenitrile; 4,7-phenanthroline-4,7-diide Openeye Name: hexacuprous; acetonitrile; 4,7-phenanthroline-4,7-diide CAS Name: acetonitrile; copper(1+); 4,7-phenanthroline-4,7-diide IUPAC Name: acetonitrile; copper(1+); 4,7-phenanthroline-4,7-diide Traditional Name: hexacuprous; acetonitrile; 4,7-phenanthroline-4,7-diide Formula: C104H76Cu6N20-10 MolecularWeight: 1987.12624

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Descriptors Computed from Structure

Canonical SMILES:

CC#N.CC#N.CC#N.CC#N.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]

Isomeric SMILES

CC#N.CC#N.CC#N.CC#N.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.C1=C[N-]C2=CC=C3C(=CC=C[N-]3)C2=C1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]

InChI

InChI=1S/8C12H8N2.4C2H3N.6Cu/c8*1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1;4*1-2-3;;;;;;/h8*1-8H;4*1H3;;;;;;/q8*-2;;;;;6*+1