[1,3-bis(2-methylphenyl)imidazolidin-2-ylidene]dichloro{[2-(propan-2-yloxy)phenyl]methylidene}ruthenium

• ChemBase ID: 140958
• Molecular Formular: C27H30Cl2N2ORu
• Molecular Mass: 570.5159
• Monoisotopic Mass: 570.07786795
• SMILES: Cc1ccccc1N1CCN(C1=[Ru](=Cc1ccccc1OC(C)C)(Cl)Cl)c1ccccc1C
• Canonical SMILES: CC(Oc1ccccc1C=[Ru](=C1N(CCN1c1ccccc1C)c1ccccc1C)(Cl)Cl)C
• InChI: InChI=1S/C17H18N2.C10H12O.2ClH.Ru/c1-14-7-3-5-9-16(14)18-11-12-19(13-18)17-10-6-4-8-15(17)2;1-8(2)11-10-7-5-4-6-9(10)3;;;/h3-10H,11-12H2,1-2H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
• InChIKey: ZDJCARGGZRTYFH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(2-methylphenyl)imidazolidin-2-ylidene]dichloro{[2-(propan-2-yloxy)phenyl]methylidene}ruthenium
• IUPAC Traditional name: [1,3-bis(2-methylphenyl)imidazolidin-2-ylidene]dichloro[(2-isopropoxyphenyl)methylidene]ruthenium
• Synonyms: Stewart-Grubbs catalyst; Dichloro[1,3-bis(2-methylphenyl)-2-imidazolidinylidene](2-isopropoxyphenylmethylene)ruthenium(II); 二氯[1,3-双(2-甲基苯基)-2-咪唑烷亚基](2-异丙氧基苯亚甲基)钌(II)

Database IDs

• CAS Number: 927429-61-6
• MDL Number: MFCD09265166
• PubChem SID: 162235195; 24885712
• PubChem CID: 71310547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.315167
• LogD (pH = 7.4): 10.323098
• Log P: 10.3232
• Molar Refractivity: 140.3571 cm^3
• Polarizability: 56.563828 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 199-208 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C27H30Cl2N2ORu

DETAILS

Sigma Aldrich - 682373

Application
Metathesis: Ruthenium-Based Metathesis Catalysts

• The Hoveyda-Grubbs analog of 682284, possessing similar reactivity.
• Initiates more slowly than 682284, but exhibits better stability in solution.
• Depending on the substrate and reaction conditions, it can be more effective than 682284.1,2
• Enabling metathesis catalyst.1,3
Other Notes
NO BULK ORDERS
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
US Patent No. 6,921,735 (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.