Bis[4-tert-butyl-2-(4-tert-butylphenyl)pyridine][4,4'-bis(trifluoromethyl)-2,2'-bipyridine] iridium(III) hexafluorophosphate

• Catalog: OFC2757085133
• CAS: 2757085-13-3
• Category: Fluorinated Catalysts
• Synonyms: Ir[TBu(TBu)Ppy]2(4,4'-DCF3bpy)PF6

• IUPAC Name: 4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)pyridin-2-yl]pyridine;hexafluorophosphate
• InChI: InChI=1S/2C19H24N.C12H6F6N2.F6P.Ir/c2*1-18(2,3)15-9-7-14(8-10-15)17-13-16(11-12-20-17)19(4,5)6;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-7(2,3,4,5)6;/h2*7,9-13H,1-6H3;1-6H;;/q2*-1;;-1;+3
• InChI Key: BUWMDJMZZJZFEK-UHFFFAOYSA-N
• Isomeric SMILES: CC(C)(C)C1=C[C-]=C(C=C1)C2=NC=CC(=C2)C(C)(C)C.CC(C)(C)C1=C[C-]=C(C=C1)C2=NC=CC(=C2)C(C)(C)C.C1=CN=C(C=C1C(F)(F)F)C2=NC=CC(=C2)C(F)(F)F.F[P-](F)(F)(F)(F)F.[Ir+3]

• Molecular Formula: C50H54F12IrN4P
• Molecular Weight: 1162.16

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 4
• Exact Mass: 1162.35237 g/mol
• Monoisotopic Mass: 1162.35237 g/mol
• Topological Polar Surface Area: 51.6Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1540