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

• ChemBase ID: 141339
• Molecular Formular: C40H40P2S
• Molecular Mass: 614.758122
• Monoisotopic Mass: 614.23259554
• SMILES: Cc1c(c(c(s1)C)P(c1ccccc1)c1ccccc1)C1=C([C@H]2CC[C@@]1(C2(C)C)C)P(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1sc(c(c1P(c1ccccc1)c1ccccc1)C1=C(P(c2ccccc2)c2ccccc2)[C@@H]2C([C@@]1(C)CC2)(C)C)C
• InChI: InChI=1S/C40H40P2S/c1-28-35(37(29(2)43-28)41(30-18-10-6-11-19-30)31-20-12-7-13-21-31)36-38(34-26-27-40(36,5)39(34,3)4)42(32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34H,26-27H2,1-5H3/t34-,40+/m1/s1
• InChIKey: PZNKRERTQOZOSX-IKCXEYKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1R,4S)-3-(diphenylphosphanyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]-2,5-dimethylthiophen-3-yl}diphenylphosphane
• IUPAC Traditional name: {4-[(1R,4S)-3-(diphenylphosphanyl)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]-2,5-dimethylthiophen-3-yl}diphenylphosphane
• Synonyms: 3-Diphenylphosphanyl-4-[(1R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]-2,5-dimethylthiophene; catASium® T1(R); (1S,4R)-3-[4-(diphenylphosphino)-2,5-dimethyl-3-thienyl-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl]diphenylphosphine; (1R,aR)-3-Diphenylphosphino-2-(4-diphenylphosphino-2,5-dimethyl-3-thienyl)-1,7,7-trimethyl-bicyclo[2.2.1]hept-2-ene; (1S,4R)-3-[4-(二苯基膦)-2,5-二甲基-3-噻吩基-4,7,7-三甲基二环[2.2.1]庚-2-烯-2-基]二苯基膦; 3-二苯基膦基-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; (1R,aR)-3-二苯基膦-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

Database IDs

• CAS Number: 868851-47-2
• MDL Number: MFCD09908236
• PubChem SID: 162235573
• PubChem CID: 71310605

CALCULATED PROPERTIES

• LogD (pH = 7.4): 11.0793
• Log P: 11.0793
• Molar Refractivity: 187.629 cm^3
• Polarizability: 73.20599 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.0793

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): C40H40P2S

DETAILS

Sigma Aldrich - 671029

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