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

• ChemBase ID: 141554
• Molecular Formular: C31H43BF4NO3P2Rh
• Molecular Mass: 729.3356548
• Monoisotopic Mass: 729.18023978
• SMILES: [B-](F)(F)(F)F.C[C@H]1P([C@@H](CC1)C)C1=C(C(=O)N(C1=O)c1ccc(cc1)OC)P1[C@@H](CC[C@H]1C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.COc1ccc(cc1)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/C23H31NO3P2.C8H12.BF4.Rh/c1-14-6-7-15(2)28(14)20-21(29-16(3)8-9-17(29)4)23(26)24(22(20)25)18-10-12-19(27-5)13-11-18;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h10-17H,6-9H2,1-5H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t14-,15-,16-,17-;;;/m1.../s1
• InChIKey: YNKARFGRBNFPDT-YMSMKIEHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07782015
• PubChem SID: 162235788
• PubChem CID: 53485850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9750506
• LogD (pH = 7.4): 1.9752969
• Log P: 1.9753
• Molar Refractivity: 128.6619 cm^3
• Polarizability: 46.587826 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• 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: ≥98% (31P-NMR); 98%
• Empirical Formula (Hill Notation): C31H43BF4NO3P2Rh

DETAILS

Sigma Aldrich - 670251

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