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bis(3,5-dimethylphenyl)[(1S,4R)-3-[4-(diphenylphosphanyl)-2,5-dimethylthiophen-3-yl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]phosphane
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ChemBase ID:
141552
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Molecular Formular:
C44H48P2S
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Molecular Mass:
670.864442
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Monoisotopic Mass:
670.2951958
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SMILES and InChIs
SMILES:
Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)C1=C([C@@]2(CC[C@H]1C2(C)C)C)c1c(sc(c1P(c1ccccc1)c1ccccc1)C)C)C
Canonical SMILES:
Cc1cc(C)cc(c1)P(C1=C(c2c(C)sc(c2P(c2ccccc2)c2ccccc2)C)[C@]2(C([C@@H]1CC2)(C)C)C)c1cc(C)cc(c1)C
InChI:
InChI=1S/C44H48P2S/c1-28-22-29(2)25-36(24-28)46(37-26-30(3)23-31(4)27-37)42-38-20-21-44(9,43(38,7)8)40(42)39-32(5)47-33(6)41(39)45(34-16-12-10-13-17-34)35-18-14-11-15-19-35/h10-19,22-27,38H,20-21H2,1-9H3/t38-,44+/m1/s1
InChIKey:
CXALFYRSNRCLFG-YWZTWLIPSA-N
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Cite this record
CBID:141552 http://www.chembase.cn/molecule-141552.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis(3,5-dimethylphenyl)[(1S,4R)-3-[4-(diphenylphosphanyl)-2,5-dimethylthiophen-3-yl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]phosphane
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IUPAC Traditional name
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bis(3,5-dimethylphenyl)[(1S,4R)-3-[4-(diphenylphosphanyl)-2,5-dimethylthiophen-3-yl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]phosphane
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Synonyms
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catASium® T2(R)
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3-{(1R,4S)-3-[Bis(3,5-dimethylphenyl)phosphanyl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl}-4-diphenylphosphanyl-2,5-dimethylthiophene
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(1R,4S)-3-[Bis(3,5-dimethylphenyl)phosphino]-2-(4-diphenylphosphino-2,5-dimethyl-3-thienyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ene
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3-{(1R,4S)-3-[双(3,5-二甲苯基)膦基]-1,7,7-三甲基二环[2.2.1]庚-2-烯-2-基}-4-二苯基膦基-2,5-二甲基噻吩
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(1R,4S)-3-[双(3,5-二甲苯基)膦]-2-(4-二苯基膦-2,5-二甲基-3-噻吩基)-1,7,7-三甲基二环[2.2.1]庚-2-烯
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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0
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H Donor
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0
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LogD (pH = 5.5)
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12.9481
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LogD (pH = 7.4)
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12.9481
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Log P
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12.9481
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Molar Refractivity
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207.7938 cm3
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Polarizability
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80.27014 Å3
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Polar Surface Area
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0.0 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
671142
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General description sold in collaboration with Solvias AG Packaging 100, 500 mg in glass bottle Legal Information WO2005/108407 catASium is a registered trademark of Evonik Degussa GmbH Application Essential Elements for Asymmetric Hydrogenations |
PATENTS
PATENTS
PubChem Patent
Google Patent