Triphenylphosphine(1,5-cyclooctadiene)[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene] iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenylborate

Catalog Number	ACM1628471646-1
CAS	1628471-64-6
Molecular Weight	1730.32
Molecular Formula	C79H63BF24IrN2P
Canonical SMILES	[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=C[N+](=[C-]2)C3=C(C=C(C=C3C)C)C)C.C1CC=CCCC=C1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ir]
InChI	InChI=1S/C32H12BF24.C21H24N2.C18H15P.C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;/h1-12H;7-12H,1-6H3;1-15H;1-2,7-8H,3-6H2;/q-1;/b;2-1-,8-7-;
InChI Key	JSRYWMOXDIPLOT-GLXFMBMGSA-N
Purity	98%
Appearance	Red solid
Complexity	1750
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Exact Mass	1730.40679
Heavy Atom Count	108
Hydrogen Bond Acceptor Count	26
Hydrogen Bond Donor Count	0
Isomeric SMILES	[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.CC1=CC(=C(C(=C1)C)N2[C-]=[N+](C=C2)C3=C(C=C(C=C3C)C)C)C.C1/C=C\CC/C=C\C1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ir]
Monoisotopic Mass	1730.40679
Rotatable Bond Count	9
Topological Polar Surface Area	6.2 Ų