{1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}dichloro{[2-(propan-2-yloxy)phenyl]methylidene}ruthenium

• ChemBase ID: 143342
• Molecular Formular: C37H50Cl2N2ORu
• Molecular Mass: 710.7817
• Monoisotopic Mass: 710.23436859
• SMILES: CC(C)c1cccc(c1N1CCN(C1=[Ru](=Cc1ccccc1OC(C)C)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: CC(Oc1ccccc1C=[Ru](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)Cl)C
• InChI: InChI=1S/C27H38N2.C10H12O.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-14,18-21H,15-16H2,1-8H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
• InChIKey: ONAWWBRGWXRMAF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}dichloro{[2-(propan-2-yloxy)phenyl]methylidene}ruthenium
• IUPAC Traditional name: [1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene]dichloro[(2-isopropoxyphenyl)methylidene]ruthenium
• Synonyms: Dichloro[1,3-bis(2,6-isopropylphenyl)-2-imidazolidinylidene](2-isopropoxyphenylmethylene)ruthenium(II)

Database IDs

• CAS Number: 635679-24-2
• PubChem SID: 162237562
• PubChem CID: 71310931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 14.147843
• LogD (pH = 7.4): 14.164582
• Log P: 14.1648
• Molar Refractivity: 187.0379 cm^3
• Polarizability: 74.77329 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 242-246 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C37H50Cl2N2ORu

DETAILS

Sigma Aldrich - 729345

Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
US Patent No. 6,316,380 and 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.
Application

• Though slower to initiate than its phosphine analog 729353, it possesses similar reactivity.
• The preferred catalyst for making trisubstituted olefins by CM.1