(2S,2''S,5S,5''S)-2,2',2',2'',5,5''-hexamethyl-2'H-1λ5,1'λ5-dispiro[phospholane-1,3'-benzo[d]1λ5,3λ5-diphospha-2-rhodacyclopentane-1',1''-phospholan]-2'-ylium cycloocta-1,5-diene trifluoroborane fluoride

• ChemBase ID: 140536
• Molecular Formular: C28H46BF4P2Rh
• Molecular Mass: 634.3224748
• Monoisotopic Mass: 634.21589701
• SMILES: B(F)(F)F.C[C@@H]1P2([Rh+](P3([C@H](CC[C@@H]3C)C)c3c2cccc3)(C)C)[C@H](CC1)C.C1C=CCCC=CC1.[F-]
• Canonical SMILES: C1CC=CCCC=C1.C[C@H]1CC[C@@H](P21c1ccccc1P1([Rh+]2(C)C)[C@@H](C)CC[C@@H]1C)C.FB(F)F.[F-]
• InChI: InChI=1S/C18H28P2.C8H12.2CH3.BF3.FH.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;;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;2*1H3;;1H;/q;;;;;;-1/p+1/t13-,14-,15-,16-;;;;;;/m0....../s1
• InChIKey: TVGPORVCUKHBTJ-TUVGKHBGSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,2''S,5S,5''S)-2,2',2',2'',5,5''-hexamethyl-2'H-1λ^5,1'λ^5-dispiro[phospholane-1,3'-benzo[d]1λ^5,3λ^5-diphospha-2-rhodacyclopentane-1',1''-phospholan]-2'-ylium cycloocta-1,5-diene trifluoroborane fluoride
• IUPAC Traditional name: (2S,2''S,5S,5''S)-2,2',2',2'',5,5''-hexamethyl-2'H-1λ^5,1'λ^5-dispiro[phospholane-1,3'-benzo[d]1λ^5,3λ^5-diphospha-2-rhodacyclopentane-1',1''-phospholan]-2'-ylium 1,5-cyclooctadiene boron trifluoride fluoride
• Synonyms: 1,2-Bis[(2S,5S)-2,5-dimethylphospholano]benzene(cyclooctadiene)rhodium(I) tetrafluoroborate; 1,2-双[(2S,5S)-2,5-二甲基磷]苯(环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 205064-10-4
• PubChem SID: 162234780; 24885286
• PubChem CID: 71310452

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6856
• LogD (pH = 7.4): 2.6856
• Log P: 2.6856
• Molar Refractivity: 104.4372 cm^3
• Polarizability: 45.760567 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C26H40BF4P2Rh

DETAILS

Sigma Aldrich - 675539

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