[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene](phenylmethylidene)rutheniumbis(ylium) tricyclohexylphosphane dichloride

• ChemBase ID: 286767
• Molecular Formular: C46H65Cl2N2PRu
• Molecular Mass: 848.971461
• Monoisotopic Mass: 848.33059108
• SMILES: [Cl-].[Ru+2](=Cc1ccccc1)=C1N(c2c(C)cc(C)cc2C)CCN1c1c(C)cc(C)cc1C.[Cl-].P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru+2]=Cc1ccccc1)c1c(C)cc(cc1C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H26N2.C18H33P.C7H6.2ClH.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;1-7-5-3-2-4-6-7;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
• InChIKey: FCDPQMAOJARMTG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene](phenylmethylidene)rutheniumbis(ylium) tricyclohexylphosphane dichloride
• IUPAC Traditional name: [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene](phenylmethylidene)rutheniumbis(ylium) tricyclohexylphosphine dichloride
• Synonyms: Grubbs Catalyst 2nd generation

Database IDs

• CAS Number: 246047-72-3
• PubChem SID: 180672298
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.4201
• LogD (pH = 7.4): 10.4201
• Log P: 10.4201
• Molar Refractivity: 132.6187 cm^3
• Polarizability: 52.98559 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%