-
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 and InChIs
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
-
Cite this record
CBID:142395 http://www.chembase.cn/molecule-142395.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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
|
|
|
CAS Number
|
|
MDL Number
|
MFCD18253385
|
MFCD06658140
|
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
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 cm3
|
Polarizability
|
52.99005 Å3
|
Polar Surface Area
|
0.0 Å2
|
Rotatable Bonds
|
22
|
Lipinski's Rule of Five
|
false
|
DETAILS
DETAILS
Sigma Aldrich
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 |
PATENTS
PATENTS
PubChem Patent
Google Patent