λ1-rhodium(1+) ion 1-benzyl-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: 135698
• Molecular Formular: C31H43BF4NO2P2Rh
• Molecular Mass: 713.3362548
• Monoisotopic Mass: 713.18532516
• SMILES: [B-](F)(F)(F)F.C[C@H]1P([C@@H](CC1)C)C1=C(C(=O)N(C1=O)Cc1ccccc1)P1[C@@H](CC[C@H]1C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.C[C@@H]1CC[C@H](P1C1=C(P2[C@H](C)CC[C@H]2C)C(=O)N(C1=O)Cc1ccccc1)C.[Rh+]
• InChI: InChI=1S/C23H31NO2P2.C8H12.BF4.Rh/c1-15-10-11-16(2)27(15)20-21(28-17(3)12-13-18(28)4)23(26)24(22(20)25)14-19-8-6-5-7-9-19;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-9,15-18H,10-14H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t15-,16-,17-,18-;;;/m1.../s1
• InChIKey: QEOWLBWXCFPIMZ-JDKOHWMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion 1-benzyl-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-benzyl-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]pyrrole-2,5-dione tetrafluoroborate
• Synonyms: catASium® MNBn(R)Rh; 3,4-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1-benzyl-1H-pyrrol-2,5-dion(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 2,3-Bis[(2R,5R)-2,5-dimethylphospholano]-N-benzylmaleimide(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 3,4-双[(2R,5R)-2,5-二甲基磷烷基]-1-苄基-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-苯甲基马来酰亚胺(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 1111760-66-7
• MDL Number: MFCD10567386
• PubChem SID: 162229971
• PubChem CID: 71309379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.321948
• LogD (pH = 7.4): 2.322888
• Log P: 2.3229
• Molar Refractivity: 127.0337 cm^3
• Polarizability: 45.923542 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• 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): C31H43BF4NO2P2Rh

DETAILS

Sigma Aldrich - 669709

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