(2R,2''R,5R,5''R)-2,2',2'',5,5''-pentamethyl-4',6'-dioxo-5'-(pentafluorophenyl)-2',4',5',6'-tetrahydro-1λ5,1'λ5-dispiro[phospholane-1,3'-1λ5,3λ5-diphospha-2-rhodacyclopenta[4,5-c]pyrrole-1',1''-phospholan]-2'-ylium cycloocta-1,5-diene trifluoroborane fluoride

• ChemBase ID: 141341
• Molecular Formular: C31H39BF9NO2P2Rh
• Molecular Mass: 804.2965108
• Monoisotopic Mass: 804.14604113
• SMILES: B(F)(F)F.C[C@H]1P2([Rh+](P3(C4=C2C(=O)N(C4=O)c2c(c(c(c(c2F)F)F)F)F)[C@@H](CC[C@H]3C)C)C)[C@@H](CC1)C.C1C=CCCC=CC1.[F-]
• Canonical SMILES: C1CC=CCCC=C1.O=C1N(c2c(F)c(F)c(c(c2F)F)F)C(=O)C2=C1P1([C@H](C)CC[C@H]1C)[Rh+](P12[C@H](C)CC[C@H]1C)C.FB(F)F.[F-]
• InChI: InChI=1S/C22H24F5NO2P2.C8H12.CH3.BF3.FH.Rh/c1-9-5-6-10(2)31(9)19-20(32-11(3)7-8-12(32)4)22(30)28(21(19)29)18-16(26)14(24)13(23)15(25)17(18)27;1-2-4-6-8-7-5-3-1;;2-1(3)4;;/h9-12H,5-8H2,1-4H3;1-2,7-8H,3-6H2;1H3;;1H;/q;;;;;-1/p+1/t9-,10-,11-,12-;;;;;/m1...../s1
• InChIKey: MDQGITZBHOUCCR-PLGXZTAMSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,2''R,5R,5''R)-2,2',2'',5,5''-pentamethyl-4',6'-dioxo-5'-(pentafluorophenyl)-2',4',5',6'-tetrahydro-1λ^5,1'λ^5-dispiro[phospholane-1,3'-1λ^5,3λ^5-diphospha-2-rhodacyclopenta[4,5-c]pyrrole-1',1''-phospholan]-2'-ylium cycloocta-1,5-diene trifluoroborane fluoride
• IUPAC Traditional name: (2R,2''R,5R,5''R)-2,2',2'',5,5''-pentamethyl-4',6'-dioxo-5'-(pentafluorophenyl)-2'H-1λ^5,1'λ^5-dispiro[phospholane-1,3'-1λ^5,3λ^5-diphospha-2-rhodacyclopenta[4,5-c]pyrrole-1',1''-phospholan]-2'-ylium 1,5-cyclooctadiene boron trifluoride fluoride
• Synonyms: catASium® MNF(R)Rh; 3,4-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1-pentafluorophenyl-1H-pyrrole-2,5-dione(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 2,3-Bis[(2R,5R)-2,5-dimethylphospholano]-N-(pentafluorophenyl)maleimide(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; 3,4-双[(2R,5R)-2,5-二甲基磷烷基]-1-五氟苯基-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-(五氟苯基)马来酰亚胺(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• PubChem SID: 162235575
• PubChem CID: 71310608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6493447
• LogD (pH = 7.4): 1.6493993
• Log P: 1.6494
• Molar Refractivity: 121.5142 cm^3
• Polarizability: 50.28511 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• 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: ≥95% (31P-NMR); 95%
• Empirical Formula (Hill Notation): C30H36BF9NO2P2Rh

DETAILS

Sigma Aldrich - 670367

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