2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole; iridium(3+); pyridine-2-carboxylate

Systemtic Name: 2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole; iridium(3+); pyridine-2-carboxylate Openeye Name: 2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole; iridium(3+); pyridine-2-carboxylate CAS Name: 2-[2,3-bis(trifluoromethyl)-1-benzene-6-idyl]benzotriazole; iridium(3+); 2-pyridinecarboxylate IUPAC Name: 2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole; iridium(3+); pyridine-2-carboxylate Traditional Name: 2-[2,3-bis(trifluoromethyl)benzene-6-id-1-yl]benzotriazole; iridium(3+); picolinate Formula: C34H16F12IrN7O2 MolecularWeight: 974.734378

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C(=O)[O-].C1=CC2=NN(N=C2C=C1)C3=C(C(=CC=[C-]3)C(F)(F)F)C(F)(F)F.C1=CC2=NN(N=C2C=C1)C3=C(C(=CC=[C-]3)C(F)(F)F)C(F)(F)F.[Ir+3]

Isomeric SMILES

C1=CC=NC(=C1)C(=O)[O-].C1=CC2=NN(N=C2C=C1)C3=C(C(=CC=[C-]3)C(F)(F)F)C(F)(F)F.C1=CC2=NN(N=C2C=C1)C3=C(C(=CC=[C-]3)C(F)(F)F)C(F)(F)F.[Ir+3]

InChI

InChI=1S/2C14H6F6N3.C6H5NO2.Ir/c2*15-13(16,17)8-4-3-7-11(12(8)14(18,19)20)23-21-9-5-1-2-6-10(9)22-23;8-6(9)5-3-1-2-4-7-5;/h2*1-6H;1-4H,(H,8,9);/q2*-1;;+3/p-1