((4S,5S)-(-)-O-[1-Benzyl-1-(5-methyl-2-phenyl-4,5-dihydrooxazol-4-yl)-2-phenylethyl]-dicyclohexylphosphinite)(1,5-COD)iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenylborate

Catalog Number	ACM583844386-1
CAS	583844-38-6
Structure
Synonyms	1,5-Cyclooctadiene{[dibenzyl((4S,5S)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]dicyclohexylphosphinite kappaN:kappaP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
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.C1C[CH][CH]CC[CH][CH]1.[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;/t29-,35-;/m0/s1
InChI Key	LADOFGASZSKWMF-FWAHSXEBSA-N
Melting Point	160-161 °C
Purity	99%
Appearance	Powder
Exact Mass	1731.44832
Hydrogen Bond Acceptor Count	28
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.C[C@H]1[C@H](N=C(O1)C2=CC=CC=C2)C(CC3=CC=CC=C3)(CC4=CC=CC=C4)OP(C5CCCCC5)C6CCCCC6.C1C[CH][CH]CC[CH][CH]1.[Ir]
Monoisotopic Mass	1731.44832
Rotatable Bond Count	14
Topological Polar Surface Area	30.8 Ų
Type	Ubaphox