2-[2,3-bis(fluoranyl)benzene-5-id-1-yl]benzotriazole; iridium(3+); pyridine-2-carboxylate

Systemtic Name: 2-[2,3-bis(fluoranyl)benzene-5-id-1-yl]benzotriazole; iridium(3+); pyridine-2-carboxylate Openeye Name: 2-(2,3-difluorobenzene-5-id-1-yl)benzotriazole; iridium(3+); pyridine-2-carboxylate CAS Name: 2-(2,3-difluoro-1-benzene-5-idyl)benzotriazole; iridium(3+); 2-pyridinecarboxylate IUPAC Name: 2-(2,3-difluorobenzene-5-id-1-yl)benzotriazole; iridium(3+); pyridine-2-carboxylate Traditional Name: 2-(2,3-difluorobenzene-5-id-1-yl)benzotriazole; iridium(3+); picolinate Formula: C30H16F4IrN7O2 MolecularWeight: 774.704353

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C12H6F2N3.C6H5NO2.Ir/c2*13-8-4-3-7-11(12(8)14)17-15-9-5-1-2-6-10(9)16-17;8-6(9)5-3-1-2-4-7-5;/h2*1-2,4-7H;1-4H,(H,8,9);/q2*-1;;+3/p-1