4-(4-carboxylatophenyl)benzoate; cobalt(2+); N,N-dimethylmethanamide; 4-pyridin-4-ylpyridine; hydrate

Systemtic Name: 4-(4-carboxylatophenyl)benzoate; cobalt(2+); N,N-dimethylmethanamide; 4-pyridin-4-ylpyridine; hydrate Openeye Name: tricobaltous; 4-(4-carboxylatophenyl)benzoate; N,N-dimethylformamide; 4-(4-pyridyl)pyridine; hydrate CAS Name: 4-(4-carboxylatophenyl)benzoate; cobalt(2+); N,N-dimethylformamide; 4-pyridin-4-ylpyridine; hydrate IUPAC Name: 4-(4-carboxylatophenyl)benzoate; cobalt(2+); N,N-dimethylformamide; 4-pyridin-4-ylpyridine; hydrate Traditional Name: tricobaltous; 4-(4-carboxylatophenyl)benzoate; N,N-dimethylformamide; 4-(4-pyridyl)pyridine; hydrate Formula: C64H62Co3N6O17 MolecularWeight: 1364.00668

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CN=CC=C1C2=CC=NC=C2.O.[Co+2].[Co+2].[Co+2]

Isomeric SMILES

CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)[O-])C(=O)[O-].C1=CN=CC=C1C2=CC=NC=C2.O.[Co+2].[Co+2].[Co+2]

InChI

InChI=1S/3C14H10O4.C10H8N2.4C3H7NO.3Co.H2O/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*1-4(2)3-5;;;;/h3*1-8H,(H,15,16)(H,17,18);1-8H;4*3H,1-2H3;;;;1H2/q;;;;;;;;3*+2;/p-6