λ1-rhodium(1+) ion (1R)-2-tert-butyl-1-[(1R)-2-tert-butyl-2,3-dihydro-1H-isophosphindol-1-yl]-2,3-dihydro-1H-isophosphindole cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 142602
• Molecular Formular: C32H44BF4P2Rh
• Molecular Mass: 680.3493948
• Monoisotopic Mass: 680.20024695
• SMILES: [B-](F)(F)(F)F.CC(P1[C@H](c2c(cccc2)C1)[C@@H]1P(Cc2c1cccc2)C(C)(C)C)(C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.CC(P1Cc2c([C@@H]1[C@H]1c3ccccc3CP1C(C)(C)C)cccc2)(C)C.F[B-](F)(F)F.[Rh+]
• InChI: InChI=1S/C24H32P2.C8H12.BF4.Rh/c1-23(2,3)25-15-17-11-7-9-13-19(17)21(25)22-20-14-10-8-12-18(20)16-26(22)24(4,5)6;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h7-14,21-22H,15-16H2,1-6H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t21-,22-,25?,26?;;;/m1.../s1
• InChIKey: XBYORMRMQNXMPU-YZWSTPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (1R)-2-tert-butyl-1-[(1R)-2-tert-butyl-2,3-dihydro-1H-isophosphindol-1-yl]-2,3-dihydro-1H-isophosphindole cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion (1R)-2-tert-butyl-1-[(1R)-2-tert-butyl-1,3-dihydroisophosphindol-1-yl]-1,3-dihydroisophosphindole 1,5-cyclooctadiene tetrafluoroborate
• Synonyms: ((1R,1′R,2S,2′S)-DuanPhos (cyclooctadiene)rhodium(I)) tetrafluoroborate; (1R,1′R,2S,2′S)-DuanPhos-rhodium complex; ((1R,1′R,2S,2′S)-DuanPhos (环辛二烯))四氟硼酸铑(I); (1R,1′R,2S,2′S)-DuanPhos-铑络合物

Database IDs

• MDL Number: MFCD07782008
• PubChem SID: 24884437; 162236829
• PubChem CID: 45052238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3000956
• LogD (pH = 7.4): 5.328805
• Log P: 5.3292
• Molar Refractivity: 125.3762 cm^3
• Polarizability: 46.059456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C32H44BF4P2Rh

DETAILS

Sigma Aldrich - 659673

Packaging
100, 500 mg in glass bottle
Application
Chiral Quest Phosphine Ligands for Asymmetric Hydrogenation