4H-imidazole; nickel(2+); diphosphate

Systemtic Name: 4H-imidazole; nickel(2+); diphosphate Openeye Name: trinickelous 4H-imidazole diphosphate CAS Name: 4H-imidazole; nickel(2+); diphosphate IUPAC Name: 4H-imidazole; nickel(2+); diphosphate Traditional Name: trinickelous 4H-imidazole diphosphate Formula: C54H72N36Ni3O8P2 MolecularWeight: 1591.413602

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Descriptors Computed from Structure

Canonical SMILES:

C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ni+2].[Ni+2].[Ni+2]

Isomeric SMILES

C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.C1C=NC=N1.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ni+2].[Ni+2].[Ni+2]

InChI

InChI=1S/18C3H4N2.3Ni.2H3O4P/c18*1-2-5-3-4-1;;;;2*1-5(2,3)4/h18*1,3H,2H2;;;;2*(H3,1,2,3,4)/q;;;;;;;;;;;;;;;;;;3*+2;;/p-6