CAS 583844-38-6 ((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, min. 97% (S,S)-[COD]Ir[cy2PThrePHOX]

Synonyms

(S,S)-[COD]IR[CY2PTHREPHOX]; 583844-38-6; ((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); 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; [((4S,5S)-Cy2-Ubaphox)Ir(COD)]BARF;

IUPAC Name

cyclooctane;dicyclohexyl-[2-[(4S,5S)-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

1731.374g/mol

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;

Complexity

1850

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

Exact Mass

1731.448g/mol

Formal Charge

-1

H-Bond Acceptor

Heavy Atom Count

107

Monoisotopic Mass

1731.448g/mol

Rotatable Bond Count

Topological Polar Surface Area

30.8A^2