Home > Compound List > Compound details
886061-48-9 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:140971 http://www.chembase.cn/molecule-140971.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
886061-48-9
PubChem SID
162235208
PubChem CID
71310548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
696250 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 20.748394  LogD (pH = 7.4) 20.7484 
Log P 20.7484  Molar Refractivity 254.2222 cm3
Polarizability 99.59059 Å3 Polar Surface Area 12.96 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C54H72BCuF4N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696250 external link
Application
Efficient precatalyst for hydrosililation of carbonyl compounds.3
Catalyst for:
• Double carbonylation reaction1
• Hydrosilylation reactions2
Packaging
100, 500 mg in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle