[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]dichloro[3-(pyridin-2-yl)propylidene]ruthenium

• ChemBase ID: 140565
• Molecular Formular: C29H36Cl2N3Ru
• Molecular Mass: 598.59224
• Monoisotopic Mass: 598.13297753
• SMILES: Cc1cc(c(c(c1)C)N1CCN(C1[Ru](=CCCc1ccccn1)(Cl)Cl)c1c(cc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1CCN(C1[Ru](=CCCc1ccccn1)(Cl)Cl)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H27N2.C8H9N.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;1-2-5-8-6-3-4-7-9-8;;;/h9-13H,7-8H2,1-6H3;1,3-4,6-7H,2,5H2;2*1H;/q;;;;+2/p-2
• InChIKey: LCRADYBTPYSTNK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]dichloro[3-(pyridin-2-yl)propylidene]ruthenium
• IUPAC Traditional name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]dichloro[3-(pyridin-2-yl)propylidene]ruthenium
• Synonyms: [1,3-Dimesityl-2-imidazolidinylidene]dichloro[3-(2-pyridinyl)propylidene]ruthenium(II); Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene][3-(2-pyridinyl)propylidene]ruthenium(II); [1,3-双(2,4,6-三甲基苯基)-2-咪唑烷亚基]二氯[3-(2-吡啶基)亚丙基]钌(II); 二氯[1,3-双(2,4,6-三甲基苯基)-2-咪唑烷亚基][3-(2-吡啶基)亚丙基]钌(II)

Database IDs

• CAS Number: 802912-44-3
• PubChem SID: 162234809; 24885713
• PubChem CID: 16218377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.153586
• LogD (pH = 7.4): 10.470372
• Log P: 10.4765
• Molar Refractivity: 150.5696 cm^3
• Polarizability: 60.170647 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190.5-199.0 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C29H35Cl2N3Ru

DETAILS

Sigma Aldrich - 682381

Other Notes
NO BULK ORDERS
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
US Patent Application No. 11/094,102 and foreign equivalents 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@material-inc.com.
Application

• Latent initiator, but extremely active once initiated, similar to other 2nd generation catalysts.
• Useful in ROMP applications where longer monomer/catalyst resin handling times are desired.
• Potentially useful in non-ROMP applications as well.2
• Enabling metathesis catalyst.2
Metathesis: Ruthenium-Based Metathesis Catalysts
• Catalyst for olefin metathesis reactions1,2