4-fluoranylbenzenecarbonitrile; nickel(2+); tris(fluoranyl)methanesulfonate

Systemtic Name: 4-fluoranylbenzenecarbonitrile; nickel(2+); tris(fluoranyl)methanesulfonate Openeye Name: nickelous; 4-fluorobenzonitrile; trifluoromethanesulfonate CAS Name: 4-fluorobenzonitrile; nickel(2+); trifluoromethanesulfonate IUPAC Name: 4-fluorobenzonitrile; nickel(2+); trifluoromethanesulfonate Traditional Name: nickelous 4-fluorobenzonitrile ditriflate Formula: C30H16F10N4NiO6S2 MolecularWeight: 841.278672

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C#N)F.C1=CC(=CC=C1C#N)F.C1=CC(=CC=C1C#N)F.C1=CC(=CC=C1C#N)F.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ni+2]

Isomeric SMILES

C1=CC(=CC=C1C#N)F.C1=CC(=CC=C1C#N)F.C1=CC(=CC=C1C#N)F.C1=CC(=CC=C1C#N)F.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Ni+2]

InChI

InChI=1S/4C7H4FN.2CHF3O3S.Ni/c4*8-7-3-1-6(5-9)2-4-7;2*2-1(3,4)8(5,6)7;/h4*1-4H;2*(H,5,6,7);/q;;;;;;+2/p-2