bis(3-bromopyridine); [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(phenylmethylidene)ruthenium

• ChemBase ID: 140957
• Molecular Formular: C38H40Br2Cl2N4Ru
• Molecular Mass: 884.535
• Monoisotopic Mass: 882.00402566
• SMILES: Cc1cc(c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(cc(cc1C)C)C)C.c1cc(cnc1)Br.c1cc(cnc1)Br
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C.Brc1cccnc1.Brc1cccnc1
• InChI: InChI=1S/C21H26N2.C7H6.2C5H4BrN.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;1-7-5-3-2-4-6-7;2*6-5-2-1-3-7-4-5;;;/h9-12H,7-8H2,1-6H3;1-6H;2*1-4H;2*1H;/q;;;;;;+2/p-2
• InChIKey: YDOACSUCKSODBO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-bromopyridine); [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(phenylmethylidene)ruthenium
• IUPAC Traditional name: bis(3-bromopyridine); [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro(phenylmethylidene)ruthenium
• Synonyms: [1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)bis(3-bromopyridine)ruthenium(II); [1,3-Dimesityl-2-imidazolidinylidene]dichloro(phenylmethylene)bis(3-bromopyridine)ruthenium(II); Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene](benzylidene)bis(3-bromopyridine)ruthenium(II); [1,3-双(2,4,6-三甲基苯基)-2-咪唑烷亚基]二氯(苯基亚甲基)双(3-溴吡啶)钌(II); [1,3-双均三甲苯基-2-咪唑烷亚基]二氯(苯基亚甲基)双(3-溴吡啶)钌(II); 二氯[1,3-双(2,4,6-三甲基苯基)-2-咪唑烷亚基](亚苄基)双(3-溴吡啶)钌(II)

Database IDs

• CAS Number: 900169-53-1
• MDL Number: MFCD09265164
• PubChem SID: 162235194
• PubChem CID: 11170462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.645725
• LogD (pH = 7.4): 11.688526
• Log P: 11.6891
• Molar Refractivity: 144.8913 cm^3
• Polarizability: 57.393776 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 °C (dec.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C38H40Br2Cl2N4Ru

DETAILS

Sigma Aldrich - 682330

Other Notes
NO BULK ORDERS
Packaging
100, 500 mg in glass bottle
2 g in glass bottle
Legal Information
US Patent No. 6,759,537 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@materia-inc.com.
Application

• Labile pyridine ligands result in a very fast initiator (even at 0 °C).
• Effective in CM of acrylonitrile.
• Also effective in RCM and the ROMP production of block copolymers and polymers with narrow PDIs.
• Enabling metathesis catalyst.
Metathesis: Ruthenium-Based Metathesis Catalysts