({[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlororutheniumylidene}methyl)tricyclohexylphosphanium; tetrafluoroboranuide

• ChemBase ID: 142962
• Molecular Formular: C40H60BCl2F4N2PRu
• Molecular Mass: 858.6721738
• Monoisotopic Mass: 858.2943842
• SMILES: [B-](F)(F)(F)F.Cc1cc(c(c(c1)C)N1CCN(C1=[Ru](=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)Cl)c1c(cc(cc1C)C)C)C
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)cc(c1N1CCN(C1=[Ru](=C[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)Cl)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C21H26N2.C19H34P.BF4.2ClH.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;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;2-1(3,4)5;;;/h9-12H,7-8H2,1-6H3;1,17-19H,2-16H2;;2*1H;/q;+1;-1;;;+2/p-2
• InChIKey: KMTPXIJXNIAPCS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlororutheniumylidene}methyl)tricyclohexylphosphanium; tetrafluoroboranuide
• IUPAC Traditional name: ({[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlororutheniumylidene}methyl)tricyclohexylphosphanium tetrafluoroborate
• Synonyms: Piers second generation metathesis catalyst; [SIMes]dichloro[(tricyclohexylphosphoranyl)methylidene]Ru tetrafluoroborate; Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene][(tricyclohexylphosphoranyl)methylidene]ruthenium(II) tetrafluoroborate; Piers 第二代复分解催化剂; [SIMes]二氯[(三环己基正膦基)亚甲基]四氟硼酸钌; 二氯[1,3-双(2,4,6-三甲基苯基)-2-咪唑烷亚基][(三环己基正膦基)亚甲基]四氟硼酸钌(II)

Database IDs

• CAS Number: 832146-68-6
• MDL Number: MFCD15144783
• PubChem SID: 162237188
• PubChem CID: 71310836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.650428
• LogD (pH = 7.4): 14.676655
• Log P: 14.677
• Molar Refractivity: 203.3098 cm^3
• Polarizability: 81.75766 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176 °C (dec.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C40H60BCl2F4N2PRu

DETAILS

Sigma Aldrich - 707988

Other Notes
No bulk orders
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
US Patent No. 7,365,140 (and associated foreign equivalents) owned by UTI Limited Partnership and licensed to Materia; Inc. 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

• 2nd generation version of the 4-coordinate 707961.
• Active as low as -50 °C, which enables direct observation of reaction intermediates.1,2