λ1-rhodium(1+) ion 1-(3,5-dimethylphenyl)-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-2,5-dihydro-1H-pyrrole-2,5-dione cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 135716
• Molecular Formular: C32H45BF4NO2P2Rh
• Molecular Mass: 727.3628348
• Monoisotopic Mass: 727.20097523
• SMILES: [B-](F)(F)(F)F.Cc1cc(cc(c1)C)N1C(=O)C(=C(C1=O)P1[C@@H](CC[C@H]1C)C)P1[C@@H](CC[C@H]1C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.Cc1cc(C)cc(c1)N1C(=O)C(=C(C1=O)P1[C@H](C)CC[C@H]1C)P1[C@H](C)CC[C@H]1C.[Rh+]
• InChI: InChI=1S/C24H33NO2P2.C8H12.BF4.Rh/c1-14-11-15(2)13-20(12-14)25-23(26)21(28-16(3)7-8-17(28)4)22(24(25)27)29-18(5)9-10-19(29)6;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11-13,16-19H,7-10H2,1-6H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t16-,17-,18-,19-;;;/m1.../s1
• InChIKey: RHNKFALODSEMQA-FZPVDGIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion 1-(3,5-dimethylphenyl)-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-2,5-dihydro-1H-pyrrole-2,5-dione cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene 1-(3,5-dimethylphenyl)-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]pyrrole-2,5-dione tetrafluoroborate
• Synonyms: catASium® MNXyl(R)Rh; 3,4-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1-(3,5-dimethylphenyl]-1H-pyrrol-2,5-dion(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; (-)-2,3-Bis[(2R,5R)-2,5-dimethylphospholano]-N-(3,5-dimethylphenyl)maleimide(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 3,4-双[(2R,5R)-2,5-二甲基磷烷基]-1-(3,5-二甲苯基]-1H-吡咯-2,5-二酮(1,5-环辛二烯)四氟硼酸铑(I); (-)-2,3-双[(2R,5R)-2,5-二甲基磷]-N-(3,5-二甲苯基)马来酰亚胺(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• MDL Number: MFCD07782014
• PubChem SID: 162229989
• PubChem CID: 53485848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1621637
• LogD (pH = 7.4): 3.162397
• Log P: 3.1624
• Molar Refractivity: 132.2811 cm^3
• Polarizability: 47.595215 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• 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: ≥95% (31P-NMR); 95%
• Empirical Formula (Hill Notation): C32H45BF4NO2P2Rh

DETAILS

Sigma Aldrich - 669938

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