2-[2,4-bis(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide; iridium(3+)

Systemtic Name: 2-[2,4-bis(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide; iridium(3+) Openeye Name: 2-[2,4-bis(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide; iridium(3+) CAS Name: 2-[2,4-bis(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide; iridium(3+) IUPAC Name: 2-[2,4-bis(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide; iridium(3+) Traditional Name: 2-[2,4-bis(trifluoromethyl)phenyl]-5H-benzotriazol-5-ide; iridium(3+) Formula: C42H18F18IrN9 MolecularWeight: 1182.840878

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=NN(N=C2C=[C-]1)C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F.C1=CC2=NN(N=C2C=[C-]1)C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F.C1=CC2=NN(N=C2C=[C-]1)C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F.[Ir+3]

Isomeric SMILES

C1=CC2=NN(N=C2C=[C-]1)C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F.C1=CC2=NN(N=C2C=[C-]1)C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F.C1=CC2=NN(N=C2C=[C-]1)C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F.[Ir+3]

InChI

InChI=1S/3C14H6F6N3.Ir/c3*15-13(16,17)8-5-6-12(9(7-8)14(18,19)20)23-21-10-3-1-2-4-11(10)22-23;/h3*1,3-7H;/q3*-1;+3