bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-yl]copperylium; tetrafluoroboranuide

• ChemBase ID: 141396
• Molecular Formular: C42H50BCuF4N4
• Molecular Mass: 761.2238128
• Monoisotopic Mass: 760.3360634
• SMILES: [B-](F)(F)(F)F.Cc1cc(c(c(c1)C)N1C=CN(C1[Cu+]C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)cc(c1N1C=CN(C1[Cu+]C1N(C=CN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)C
• InChI: InChI=1S/2C21H25N2.BF4.Cu/c2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5;/h2*7-13H,1-6H3;;/q;;-1;+1
• InChIKey: KYKUFSRBHPLMIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-yl]copperylium; tetrafluoroboranuide
• IUPAC Traditional name: bis[1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-yl]copperylium tetrafluoroborate
• Synonyms: Bis[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]copper(I) tetrafluoroborate; 双[1,3-双(2,4,6-三甲苯基)咪唑-2-亚基]铜(I) 四氟硼酸盐; Bis(1,3-bis(2,4,6-trimethylphenyl)-imidazol-2-ylidene)copper(I)trifluoroborate

Database IDs

• PubChem SID: 162235630
• PubChem CID: 71310625

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 16.802778
• LogD (pH = 7.4): 16.8028
• Log P: 16.8028
• Molar Refractivity: 201.1902 cm^3
• Polarizability: 77.13975 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C42H48BCuF4N4

DETAILS

Sigma Aldrich - 696242

Application
Efficient precatalyst for hydrosililation of carbonyl compounds.1
Packaging
1 g in poly bottle
250 mg in poly bottle