[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(phenylmethylidene)ruthenium; tricyclohexylphosphane

• ChemBase ID: 151711
• Molecular Formular: C46H65Cl2N2PRu
• Molecular Mass: 848.971461
• Monoisotopic Mass: 848.33059108
• SMILES: Cc1cc(c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(cc(cc1C)C)C)C.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H26N2.C18H33P.C7H6.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
• InChIKey: FCDPQMAOJARMTG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(phenylmethylidene)ruthenium; tricyclohexylphosphane
• IUPAC Traditional name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(phenylmethylidene)ruthenium; tricyclohexylphosphine
• Synonyms: (1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(phenylmethylene)(tricyclohexylphosphine)ruthenium; Benzylidene[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(tricyclohexylphosphine)ruthenium; [1,3-Bis-(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)ruthenium; Grubbs Catalyst, 2nd Generation; 1,3-双(2,4,6-三甲基苯基)-2-(咪唑烷亚基)(二氯苯亚甲基)(三环己基膦)钌; 苯亚甲基-1,3-双(2,4,6-三甲苯基)-2-(咪唑啉卡宾)(三环己基磷)二氯化钌; Grubbs 2 代催化剂

Database IDs

• CAS Number: 246047-72-3
• MDL Number: MFCD03453237
• PubChem SID: 162245861
• PubChem CID: 11147261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.645725
• LogD (pH = 7.4): 11.688526
• Log P: 11.6891
• Molar Refractivity: 144.8913 cm^3
• Polarizability: 57.393776 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143.5-148.5 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 3
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C46H65Cl2N2PRu

DETAILS

Sigma Aldrich - 569747

Frequently Asked Questions
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Application
Metathesis: Ruthenium-Based Metathesis CatalystsCatalyst for ring-closing metathesis, cross metathesis and ROMP1 able to produce trisubstituted olefins via cross metathesis,8 and ring closes olefins with excellent functional group tolerance and selectivity.9
Grubbs 2nd Generation CatalystGenerally more active compared to 1st generation catalysts and with a broader substrate scope, including sterically demanding or deactivated olefins such as 1,1-disubstituted olefins and α,β-unsaturated carbonyls.1,2,3,4,5,6,7
Other Notes
NO BULK ORDERS
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
US Patent No. 6,111,121 and 7,329,758 (and associated foreign equivalents of the foregoing) apply. Sale of this product conveys to the buyer a limited-use research license. For full details of this license please see sigma-aldrich.com/materialicense. For questions, please contact us at aldrich@sial.com or Materia at info@materia-inc.com.