λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene (3R,4R)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine tetrafluoroboranuide

• ChemBase ID: 141346
• Molecular Formular: C43H45BF4NP2Rh
• Molecular Mass: 827.4817348
• Monoisotopic Mass: 827.21114599
• SMILES: [B-](F)(F)(F)F.c1ccc(cc1)CN1C[C@H]([C@@H](C1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.C1CC=CCCC=C1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.c1ccc(cc1)CN1C[C@H]([C@@H](C1)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C35H33NP2.C8H12.BF4.Rh/c1-6-16-29(17-7-1)26-36-27-34(37(30-18-8-2-9-19-30)31-20-10-3-11-21-31)35(28-36)38(32-22-12-4-13-23-32)33-24-14-5-15-25-33;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h1-25,34-35H,26-28H2;1-2,7-8H,3-6H2;;/q;;-1;+1/b;2-1-,8-7-;;/t34-,35-;;;/m1.../s1
• InChIKey: HNTLYZLJAZBMKG-JMVIWXBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene (3R,4R)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion (3R,4R)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine 1,5-cyclooctadiene tetrafluoroborate
• Synonyms: catASium® D(R)Rh; (3R-trans)-3,4-Bis(diphenylphosphino)-1-(phenylmethyl)pyrrolidine rhodium complex; (+)-1-Benzyl-[(3R,4R)-bis(diphenylphosphino)]pyrrolidine(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; (3R-反式)-3,4-双(二苯基膦)-1-(苯基甲基)吡咯烷铑络合物; (+)-1-苄基-[(3R,4R)-双(二苯基膦)]吡咯烷(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 99143-48-3
• MDL Number: MFCD05861620
• PubChem SID: 162235580
• PubChem CID: 11158684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4445987
• LogD (pH = 7.4): 4.709246
• Log P: 8.2619
• Molar Refractivity: 161.8907 cm^3
• Polarizability: 64.31558 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (31P-NMR); 98%
• Empirical Formula (Hill Notation): C43H45BF4NP2Rh

DETAILS

Sigma Aldrich - 672777

General description
sold in collaboration with Solvias AG
Packaging
500 mg in glass bottle
Application
Essential Elements for Asymmetric Hydrogenations
Legal Information
catASium is a registered trademark of Evonik Degussa GmbH