bis(3,5-dimethylphenyl)({4-[(1R,4S)-3-(diphenylphosphanyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]-2,5-dimethylthiophen-3-yl})phosphane

• ChemBase ID: 141551
• Molecular Formular: C44H48P2S
• Molecular Mass: 670.864442
• Monoisotopic Mass: 670.2951958
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)c1c(sc(c1C1=C([C@H]2CC[C@@]1(C2(C)C)C)P(c1ccccc1)c1ccccc1)C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)P(c1c(C)sc(c1C1=C(P(c2ccccc2)c2ccccc2)[C@@H]2C([C@@]1(C)CC2)(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)41-33(6)47-32(5)39(41)40-42(38-20-21-44(40,9)43(38,7)8)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: BTWWTSUDALLJMO-YWZTWLIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3,5-dimethylphenyl)({4-[(1R,4S)-3-(diphenylphosphanyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]-2,5-dimethylthiophen-3-yl})phosphane
• IUPAC Traditional name: bis(3,5-dimethylphenyl)({4-[(1R,4S)-3-(diphenylphosphanyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]-2,5-dimethylthiophen-3-yl})phosphane
• Synonyms: catASium® T3(R); 3-[Bis(3,5-dimethylphenyl)phosphanyl]-4-[(1R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]-2,5-dimethylthiophene; (1R,aR)-3-Diphenylphosphino-2-(4-bis(3,5-dimethylphenyl)phosphino-2,5-dimethyl-3-thienyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ene; 3-[二(3,5-二甲基苯基)膦基]-4-[(1R,4S)-3-二苯基膦基-1,7,7-三甲基二环[2.2.1]庚-2-烯-2-基]-2,5-二甲基噻吩; (+)-{4-[(1R,4S)-3-(二苯基膦基)-1,7,7-三甲基二环[2.2.1]庚-2-烯-2-基]-2,5-二甲基-3-噻吩并-3-基}二(3,5-二甲基苯基)膦

Database IDs

• CAS Number: 868851-50-7
• MDL Number: MFCD10566967
• PubChem SID: 162235785
• PubChem CID: 71138238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.9481
• LogD (pH = 7.4): 12.9481
• Log P: 12.9481
• Molar Refractivity: 207.7938 cm^3
• Polarizability: 80.270134 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• 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

Product Information

• Purity: ≥99% (31P-NMR); 99%
• Empirical Formula (Hill Notation): C44H48P2S

DETAILS

Sigma Aldrich - 671258

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