2,6-bis(fluoranyl)-3-pyridin-2-yl-benzenecarbonitrile; iridium(3+); pyridine-2-carboxylate

Systemtic Name: 2,6-bis(fluoranyl)-3-pyridin-2-yl-benzenecarbonitrile; iridium(3+); pyridine-2-carboxylate Openeye Name: 2,6-difluoro-3-(2-pyridyl)benzonitrile; iridium(3+); pyridine-2-carboxylate CAS Name: 2,6-difluoro-3-(2-pyridinyl)benzonitrile; iridium(3+); 2-pyridinecarboxylate IUPAC Name: 2,6-difluoro-3-pyridin-2-ylbenzonitrile; iridium(3+); pyridine-2-carboxylate Traditional Name: 2,6-difluoro-3-(2-pyridyl)benzonitrile; iridium(3+); picolinate Formula: C42H24F4IrN7O6 MolecularWeight: 990.893873

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=C(C(=C(C=C2)F)C#N)F.C1=CC=NC(=C1)C2=C(C(=C(C=C2)F)C#N)F.C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].[Ir+3]

Isomeric SMILES

C1=CC=NC(=C1)C2=C(C(=C(C=C2)F)C#N)F.C1=CC=NC(=C1)C2=C(C(=C(C=C2)F)C#N)F.C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].[Ir+3]

InChI

InChI=1S/2C12H6F2N2.3C6H5NO2.Ir/c2*13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;3*8-6(9)5-3-1-2-4-7-5;/h2*1-6H;3*1-4H,(H,8,9);/q;;;;;+3/p-3