tricyclohexylphosphane; {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-yl}dichloro(phenylmethylidene)ruthenium

• ChemBase ID: 143343
• Molecular Formular: C52H78Cl2N2PRu
• Molecular Mass: 934.138881
• Monoisotopic Mass: 933.4323165
• SMILES: CC(C)c1cccc(c1N1CCN(C1[Ru](=Cc1ccccc1)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C.C1CCC(CC1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.CC(c1cccc(c1N1CCN(C1[Ru](=Cc1ccccc1)(Cl)Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C27H39N2.C18H33P.C7H6.2ClH.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;1-4-10-16(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;;;/h9-14,17-21H,15-16H2,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
• InChIKey: VWYWCKUDPDENIJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclohexylphosphane; {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-yl}dichloro(phenylmethylidene)ruthenium
• IUPAC Traditional name: [1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-yl]dichloro(phenylmethylidene)ruthenium; tricyclohexylphosphine
• Synonyms: Dichloro[1,3-bis(2,6-isopropylphenyl)-2-imidazolidinylidene](benzylidene)(tricyclohexylphosphine)ruthenium(II)

Database IDs

• CAS Number: 373640-75-6
• PubChem SID: 162237563
• PubChem CID: 71310932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.886
• LogD (pH = 7.4): 13.886
• Log P: 13.886
• Molar Refractivity: 171.2671 cm^3
• Polarizability: 68.69364 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176-181 °C

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
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C52H77Cl2N2PRu

DETAILS

Sigma Aldrich - 729353

Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Application

• Bulky NHC ligand results in faster initiation than the Grubbs 2nd Generation Catalyst.
• Has enabled lower catalyst loadings in some applications.1,2
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.