[((4S,5S)-Cy2-Ubaphox)Ir(COD)]BARF

Catalog Number	ACM880262146-1
CAS	880262-14-6
Structure
Synonyms	Cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
Molecular Weight	1731.3
Molecular Formula	C77H70BF24IrNO2P
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.CC1C(N=C(O1)C2=CC=CC=C2)C(CC3=CC=CC=C3)(CC4=CC=CC=C4)OP(C5CCCCC5)C6CCCCC6.C1CC=CCCC=C1.[Ir]
InChI	InChI=1S/C37H46NO2P.C32H12BF24.C8H12.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;34-25(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;1-2-4-6-8-7-5-3-1;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;
InChI Key	LADOFGASZSKWMF-UHFFFAOYSA-N
Melting Point	160-161 °C
Purity	97%+
Appearance	Powder
Exact Mass	1731.44832
Hydrogen Bond Acceptor Count	28
Hydrogen Bond Donor Count	0
Monoisotopic Mass	1731.44832
Rotatable Bond Count	14
Topological Polar Surface Area	30.8 Ų
Type	Ubaphox