iridium(1+) ion 2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl diphenylphosphinite cycloocta-1,5-diene tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

• ChemBase ID: 142395
• Molecular Formular: C77H58BF24IrNO2P
• Molecular Mass: 1719.2533578
• Monoisotopic Mass: 1719.35442541
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C[C@H]1OC(=N[C@H]1C(OP(c1ccccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1)c1ccccc1.C1C=CCCC=CC1.[Ir+]
• Canonical SMILES: C1CC=CCCC=C1.FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.C[C@H]1OC(=N[C@H]1C(OP(c1ccccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1)c1ccccc1.[Ir+]
• InChI: InChI=1S/C37H34NO2P.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;/h2-26,29,35H,27-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;+1/t29-,35-;;;/m1.../s1
• InChIKey: RWJSSAILCUYYLD-DAVWENAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iridium(1+) ion 2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl diphenylphosphinite cycloocta-1,5-diene tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: iridium(1+) ion 1,5-cyclooctadiene 2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl diphenylphosphinite tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• Synonyms: Ubaphox; [((4R,5R)-Ph2-Ubaphox)Ir(COD)]BARF; 1,5-Cyclooctadiene{[dibenzyl((4R,5R)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]diphenylphosphinite κN:κP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate; ThrePHOX; [((4S,5S)-Ph2-Ubaphox)Ir(COD)]BARF; 1,5-Cyclooctadiene{[dibenzyl((4S,5S)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]diphenylphosphinite κN:κP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate

Database IDs

• CAS Number: 880262-16-8; 405235-55-4
• MDL Number: MFCD18253385; MFCD06658140
• PubChem SID: 162236625
• PubChem CID: 71310730

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.9712
• LogD (pH = 7.4): 12.9712
• Log P: 12.9712
• Molar Refractivity: 149.6868 cm^3
• Polarizability: 52.99005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C77H58BF24IrNO2P

DETAILS

Sigma Aldrich - 691097

Application
Catalyst for enantioselective hydrogenation of alkenes1,2
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle

Sigma Aldrich - 690988

Application
Catalyst for enantioselective hydrogenation of alkenes1,2
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle