λ1-rhodium(1+) ion 1-[3,5-bis(trifluoromethyl)phenyl]-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: 141342
• Molecular Formular: C32H39BF10NO2P2Rh
• Molecular Mass: 835.305614
• Monoisotopic Mass: 835.14444435
• SMILES: [B-](F)(F)(F)F.C[C@H]1P([C@@H](CC1)C)C1=C(C(=O)N(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Rh+]
• InChI: InChI=1S/C24H27F6NO2P2.C8H12.BF4.Rh/c1-12-5-6-13(2)34(12)19-20(35-14(3)7-8-15(35)4)22(33)31(21(19)32)18-10-16(23(25,26)27)9-17(11-18)24(28,29)30;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h9-15H,5-8H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t12-,13-,14-,15-;;;/m1.../s1
• InChIKey: ZANKDKSZBDWRCV-IJAAAYOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion 1-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]pyrrole-2,5-dione tetrafluoroborate
• Synonyms: catASium® MNXylF(R)Rh; 3,4-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1-[3,5-di(trifluoromethyl)phenyl]-1H-pyrrol-2,5-dion(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; (-)-2,3-Bis[(2R,5R)-2,5-dimethylphospholano]-N-[3,5-bis(trifluoromethyl)phenyl]maleimide(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 3,4-双[(2R,5R)-2,5-二甲基磷烷基]-1-[3,5-二(三氟甲基)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-双(三氟甲基)苯基]马来酰亚胺(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• MDL Number: MFCD07782013
• PubChem SID: 162235576
• PubChem CID: 53485844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9933808
• LogD (pH = 7.4): 3.9935973
• Log P: 3.9936
• Molar Refractivity: 134.1461 cm^3
• Polarizability: 46.417732 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• 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): C32H39BF10NO2P2Rh

DETAILS

Sigma Aldrich - 670154

General description
sold in collaboration with Solvias AG
Packaging
100, 500 mg in glass bottle
Application
Essential Elements for Asymmetric Hydrogenations
Legal Information
catASium is a registered trademark of Evonik Degussa GmbH