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

• ChemBase ID: 140956
• Molecular Formular: C44H67Cl2N2PRu
• Molecular Mass: 826.965941
• Monoisotopic Mass: 826.34624114
• SMILES: Cc1cc(c(c(c1)C)N1CCN(C1=[Ru](=CC=C(C)C)(Cl)Cl)c1c(cc(cc1C)C)C)C.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.CC(=CC=[Ru](=C1N(CCN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)(Cl)Cl)C
• InChI: InChI=1S/C21H26N2.C18H33P.C5H8.2ClH.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;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
• InChIKey: LCOFYVWULBZOTA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(3-methylbut-2-en-1-ylidene)ruthenium; tricyclohexylphosphane
• IUPAC Traditional name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(3-methylbut-2-en-1-ylidene)ruthenium; tricyclohexylphosphine
• Synonyms: Isopentenylidene(1,3-dimesitylimidazolidin-2-ylidene) (tricyclohexylphosphine)ruthenium(II) dichloride; [SIMes]dichloro(3-methyl-2-butenylidene)(tricyclohexylphosphine)Ru(II); Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene](3-methyl-2-butenylidene) (tricyclohexylphosphine)ruthenium(II); [SIMes]二氯(3-甲基-2-亚丁烯基)(三环己基膦)Ru(II); 异亚戊烯基(1,3-双(2,4,6-三甲基苯基)-咪唑烷-2-亚基)(三环己基膦)二氯化钌(II); 二氯[1,3-双(2,4,6-三甲基苯基)-2-咪唑烷亚基](3-甲基-2-亚丁烯基)(三环己基膦)钌(II)

Database IDs

• CAS Number: 253688-91-4
• MDL Number: MFCD09265165
• PubChem SID: 162235193; 24885711
• PubChem CID: 11343397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.597273
• LogD (pH = 7.4): 10.643774
• Log P: 10.6444
• Molar Refractivity: 138.5708 cm^3
• Polarizability: 54.86476 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

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): C44H67Cl2N2PRu

DETAILS

Sigma Aldrich - 682365

Other Notes
NO BULK ORDERS
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
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.
Application
Metathesis: Ruthenium-Based Metathesis CatalystsSimilar in reactivity to the Grubbs 2nd Generation Catalyst, but slower to initiate. This catalyst has broad utility.1,2,3Catalyst for:
• Ring-closing metathesis reactions4
• Ruthenium-catalyzed tandem enyne cross metathesis/cyclopropanation5
• Ruthenium-catalyzed stereoselective tandem cross-metathesis/Wittig olefination6
• Cross and ring-closing metatheses7
• Olefin cross-metathesis catalyzed by ruthenium alkylidene complexes8