hexakis(copper(1+));hexakis(3,5-difluorobenzoate)

C42H18Cu6F12O12 — CID 139141702

IUPAChexakis(copper(1+));hexakis(3,5-difluorobenzoate)
SMILESO=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]
InChIInChI=1S/6C7H4F2O2.6Cu/c6*8-5-1-4(7(10)11)2-6(9)3-5;;;;;;/h6*1-3H,(H,10,11);;;;;;/q;;;;;;6*+1/p-6
InChIKeyKEIXMLOJGDUFHN-UHFFFAOYSA-H
MW1323.85 g/mol
LogP1.95
Rot. Bonds6

About hexakis(copper(1+));hexakis(3,5-difluorobenzoate)

hexakis(copper(1+));hexakis(3,5-difluorobenzoate) (PubChem CID 139141702) has the molecular formula C42H18Cu6F12O12 and a molecular weight of 1323.85 g/mol. Its IUPAC name is hexakis(copper(1+));hexakis(3,5-difluorobenzoate).

Molecular Properties

Compound Namehexakis(copper(1+));hexakis(3,5-difluorobenzoate)
PubChem CID139141702
Molecular FormulaC42H18Cu6F12O12
Molecular Weight1323.85 g/mol
Exact Mass1319.64
IUPAC Namehexakis(copper(1+));hexakis(3,5-difluorobenzoate)
SMILESO=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+]
InChIInChI=1S/6C7H4F2O2.6Cu/c6*8-5-1-4(7(10)11)2-6(9)3-5;;;;;;/h6*1-3H,(H,10,11);;;;;;/q;;;;;;6*+1/p-6
InChIKeyKEIXMLOJGDUFHN-UHFFFAOYSA-H
XLogP1.95
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001323.85
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Bis(benzoyloxy)(triphenyl)-lambda~5~-stibane
CID 16685126
Tetra-p-tolylantimony pentafluorobenzoate
CID 16711050
Triphenylantimony bis(pentafluorobenzoate)
CID 16716722
Tetraphenylantimony pentafluorobenzoate
CID 16716725
Tetra(p-tolyl)antimony 3,4,5-trifluorobenzoate
CID 16716727
Tris(4-fluorophenyl)antimony dibenzoate
CID 129770095
Tris(4-fluorophenyl)antimony bis(pentafluorobenzoate)
CID 133083534
Tetra(p-tolyl)antimony 2,3-difluorobenzoate
CID 164890429
Tetra(p-tolyl)antimony 2,5-difluorobenzoate
CID 164890430
Tetra(p-tolyl)antimony 3,4-difluorobenzoate
CID 164890433
Tris(4-trifluoromethylphenyl)antimony dibenzoate
CID 168356110
(Tetraphenyl-lambda5-stibanyl) 4-fluorobenzoate
CID 23234478

Frequently Asked Questions

What is the IUPAC name of hexakis(copper(1+));hexakis(3,5-difluorobenzoate)?
The IUPAC name of hexakis(copper(1+));hexakis(3,5-difluorobenzoate) (CID 139141702) is hexakis(copper(1+));hexakis(3,5-difluorobenzoate).
What is the SMILES notation for hexakis(copper(1+));hexakis(3,5-difluorobenzoate)?
The canonical SMILES for hexakis(copper(1+));hexakis(3,5-difluorobenzoate) is O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.O=C([O-])c1cc(F)cc(F)c1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].
What is the InChIKey of hexakis(copper(1+));hexakis(3,5-difluorobenzoate)?
The InChIKey is KEIXMLOJGDUFHN-UHFFFAOYSA-H. The full InChI is InChI=1S/6C7H4F2O2.6Cu/c6*8-5-1-4(7(10)11)2-6(9)3-5;;;;;;/h6*1-3H,(H,10,11);;;;;;/q;;;;;;6*+1/p-6.
What are the key properties of hexakis(copper(1+));hexakis(3,5-difluorobenzoate)?
hexakis(copper(1+));hexakis(3,5-difluorobenzoate) has a molecular weight of 1323.85 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(copper(1+));hexakis(3,5-difluorobenzoate) is sourced from PubChem (CID 139141702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).