λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene (2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane tetrafluoroboranuide

• ChemBase ID: 140535
• Molecular Formular: C26H40BF4P2Rh
• Molecular Mass: 604.2534348
• Monoisotopic Mass: 604.16894682
• SMILES: [B-](F)(F)(F)F.C[C@@H]1CC[C@H](P1c1ccccc1P1[C@@H](CC[C@H]1C)C)C.C1CC=CCCC=C1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.C[C@@H]1CC[C@H](P1c1ccccc1P1[C@H](C)CC[C@H]1C)C.[Rh+]
• InChI: InChI=1S/C18H28P2.C8H12.BF4.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/b;2-1-,8-7-;;/t13-,14-,15-,16-;;;/m1.../s1
• InChIKey: FKGVQOXVEDXEEW-MYDVBLLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene (2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane 1,5-cyclooctadiene tetrafluoroborate
• Synonyms: 1,2-Bis[(2R,5R)-2,5-dimethylphospholano]benzene(cyclooctadiene)rhodium(I) tetrafluoroborate; 1,2-双[(2R,5R)-2,5-二甲基磷]苯(环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 210057-23-1
• MDL Number: MFCD01862466
• PubChem SID: 24885285; 162234779
• PubChem CID: 5702641

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9944432
• LogD (pH = 7.4): 4.1683583
• Log P: 4.1734
• Molar Refractivity: 90.6378 cm^3
• Polarizability: 36.440712 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C26H40BF4P2Rh

DETAILS

Sigma Aldrich - 675520

Packaging
100, 500 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