λ1-rhodium(1+) ion 4,5-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethyl-1,2,3,6-tetrahydropyridazine-3,6-dione cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 141338
• Molecular Formular: C26H42BF4N2O2P2Rh
• Molecular Mass: 666.2815148
• Monoisotopic Mass: 666.18057413
• SMILES: [B-](F)(F)(F)F.C[C@H]1P([C@@H](CC1)C)c1c(=O)n(n(c(=O)c1P1[C@@H](CC[C@H]1C)C)C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.C[C@@H]1CC[C@H](P1c1c(P2[C@H](C)CC[C@H]2C)c(=O)n(n(c1=O)C)C)C.[Rh+]
• InChI: InChI=1S/C18H30N2O2P2.C8H12.BF4.Rh/c1-11-7-8-12(2)23(11)15-16(24-13(3)9-10-14(24)4)18(22)20(6)19(5)17(15)21;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11-14H,7-10H2,1-6H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t11-,12-,13-,14-;;;/m1.../s1
• InChIKey: RRGZOUJCZXMPJK-LUWBFEHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion 4,5-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethyl-1,2,3,6-tetrahydropyridazine-3,6-dione cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene 4,5-bis[(2R,5R)-2,5-dimethylphospholan-1-yl]-1,2-dimethylpyridazine-3,6-dione tetrafluoroborate
• Synonyms: catASium® MNN(R)Rh; {4,5-Bis[(2R,5R)-2,5-dimethylphospholanyl]-1,2-dimethyl-1,2-dihydropyridazine-3,6-dione}(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; (-)-4,5-Bis[(2R,5R)-2,5-dimethylphospholano]-1,2-dihydro-1,2-dimethyl-3,6-pyridazinedione(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; {4,5-双[(2R,5R)-2,5-二甲基磷烷基]-1,2-二甲基-1,2-二氢哒嗪-3,6-二酮}(1,5-环辛二烯)四氟硼酸铑(I); (-)-4,5-双[(2R,5R)-2,5-二甲基磷]-1,2-二氢-1,2-二甲基-3,6-哒嗪二酮(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• CAS Number: 908128-78-9
• MDL Number: MFCD07782009
• PubChem SID: 162235572
• PubChem CID: 71310603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0438297
• LogD (pH = 7.4): 2.0449853
• Log P: 2.045
• Molar Refractivity: 110.6178 cm^3
• Polarizability: 39.324734 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• 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): C26H42BF4N2O2P2Rh

DETAILS

Sigma Aldrich - 670588

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