bis({1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-yl})copperylium; tetrafluoroboranuide

• ChemBase ID: 140971
• Molecular Formular: C54H74BCuF4N4
• Molecular Mass: 929.5427728
• Monoisotopic Mass: 928.52386417
• SMILES: [B-](F)(F)(F)F.CC(C)c1cccc(c1N1C=CN(C1[Cu+]C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: F[B-](F)(F)F.CC(c1cccc(c1N1C=CN(C1[Cu+]C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/2C27H37N2.BF4.Cu/c2*1-18(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;2-1(3,4)5;/h2*9-21H,1-8H3;;/q;;-1;+1
• InChIKey: CFCDDEHZQJMQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-yl})copperylium; tetrafluoroboranuide
• IUPAC Traditional name: bis[1,3-bis(2,6-diisopropylphenyl)-2H-imidazol-2-yl]copperylium tetrafluoroborate
• Synonyms: Bis[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]copper(I) tetrafluoroborate; Bis[1,3-bis[2,6-bis(1-methylethyl)phenyl]-1,3-dihydro-2H-imidazol-2-ylidene]copper tetrafluoroborate; Bis(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)copper(I) tetrafluoroborate; 双(1,3-双(2,6-二异丙基苯基)咪唑-2-亚基)铜(I)四氟硼酸盐

Database IDs

• CAS Number: 886061-48-9
• PubChem SID: 162235208
• PubChem CID: 71310548

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 20.748394
• LogD (pH = 7.4): 20.7484
• Log P: 20.7484
• Molar Refractivity: 254.2222 cm^3
• Polarizability: 99.59059 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C54H72BCuF4N4

DETAILS

Sigma Aldrich - 696250

Application
Efficient precatalyst for hydrosililation of carbonyl compounds.3
Catalyst for:
• Double carbonylation reaction1
• Hydrosilylation reactions2
Packaging
100, 500 mg in poly bottle