6-butyl-2,3-bis(oxidanyl)benzoate; N6,N7-diphenyloctacos-8-yne-6,7-diimine; nickel(2+)

Systemtic Name: 6-butyl-2,3-bis(oxidanyl)benzoate; N6,N7-diphenyloctacos-8-yne-6,7-diimine; nickel(2+) Openeye Name: nickelous; 6-butyl-2,3-dihydroxy-benzoate; N6,N7-diphenyloctacos-8-yne-6,7-diimine CAS Name: 6-butyl-2,3-dihydroxybenzoate; N6,N7-diphenyl-8-octacosyne-6,7-diimine; nickel(2+) IUPAC Name: 6-butyl-2,3-dihydroxybenzoate; 6-N,7-N-diphenyloctacos-8-yne-6,7-diimine; nickel(2+) Traditional Name: nickelous; 1-(C-amyl-N-phenyl-carbonimidoyl)docos-2-ynylidene-phenyl-amine; 6-butyl-2,3-dihydroxy-benzoate Formula: C62H86N2NiO8 MolecularWeight: 1046.04824

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCC#CC(=NC1=CC=CC=C1)C(=NC2=CC=CC=C2)CCCCC.CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].[Ni+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC#CC(=NC1=CC=CC=C1)C(=NC2=CC=CC=C2)CCCCC.CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].CCCCC1=C(C(=C(C=C1)O)O)C(=O)[O-].[Ni+2]

InChI

InChI=1S/C40H60N2.2C11H14O4.Ni/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-36-40(42-38-33-28-24-29-34-38)39(35-25-6-4-2)41-37-31-26-23-27-32-37;2*1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h23-24,26-29,31-34H,3-22,25,35H2,1-2H3;2*5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-2