λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-bis(propan-2-yl)phospholan-1-yl]phenyl}-2,5-bis(propan-2-yl)phospholane cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 141319
• Molecular Formular: C34H56BF4P2Rh
• Molecular Mass: 716.4660748
• Monoisotopic Mass: 716.29414733
• SMILES: [B-](F)(F)(F)F.CC([C@H]1P([C@@H](CC1)C(C)C)c1c(cccc1)P1[C@@H](CC[C@H]1C(C)C)C(C)C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.CC([C@@H]1CC[C@H](P1c1ccccc1P1[C@@H](CC[C@H]1C(C)C)C(C)C)C(C)C)C.[Rh+]
• InChI: InChI=1S/C26H44P2.C8H12.BF4.Rh/c1-17(2)21-13-14-22(18(3)4)27(21)25-11-9-10-12-26(25)28-23(19(5)6)15-16-24(28)20(7)8;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h9-12,17-24H,13-16H2,1-8H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t21-,22-,23-,24-;;;/m0.../s1
• InChIKey: AXLKBYDAACXFBH-MOEJSOLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-bis(propan-2-yl)phospholan-1-yl]phenyl}-2,5-bis(propan-2-yl)phospholane cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-diisopropylphospholan-1-yl]phenyl}-2,5-diisopropylphospholane 1,5-cyclooctadiene tetrafluoroborate
• Synonyms: 1,2-Bis[(2S,5S)-2,5-diisopropylphospholano]benzene(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 1,2-双[(2S,5S)-2,5-二异丙基膦烷基]苯(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 1000393-36-1
• MDL Number: MFCD07369040
• PubChem SID: 162235553
• PubChem CID: 71310601

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 7.3514915
• LogD (pH = 7.4): 7.600887
• Log P: 7.659
• Molar Refractivity: 126.6202 cm^3
• Polarizability: 51.21031 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 0

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D 82, c = 0.8 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C34H56BF4P2Rh

DETAILS

Sigma Aldrich - 698334

Packaging
50, 250 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands
• Catalyst for asymmetric hydrogenation reactions1,2