copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)

C26H18Cl2CuF2N4O6 — CID 139054336

IUPACcopper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C([O-])c1c(F)cccc1Cl.O=C([O-])c1c(F)cccc1Cl.[Cu+2]
InChIInChI=1S/2C7H4ClFO2.2C6H6N2O.Cu/c2*8-4-2-1-3-5(9)6(4)7(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*1-3H,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2
InChIKeyAPDREFIRPRDEEG-UHFFFAOYSA-L
MW654.90 g/mol
LogP2.04
Rot. Bonds4

About copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)

copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide) (PubChem CID 139054336) has the molecular formula C26H18Cl2CuF2N4O6 and a molecular weight of 654.90 g/mol. Its IUPAC name is copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namecopper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)
PubChem CID139054336
Molecular FormulaC26H18Cl2CuF2N4O6
Molecular Weight654.90 g/mol
Exact Mass652.99
IUPAC Namecopper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C([O-])c1c(F)cccc1Cl.O=C([O-])c1c(F)cccc1Cl.[Cu+2]
InChIInChI=1S/2C7H4ClFO2.2C6H6N2O.Cu/c2*8-4-2-1-3-5(9)6(4)7(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*1-3H,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2
InChIKeyAPDREFIRPRDEEG-UHFFFAOYSA-L
XLogP2.04
TPSA192.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.90
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)?
The IUPAC name of copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide) (CID 139054336) is copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide).
What is the SMILES notation for copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)?
The canonical SMILES for copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide) is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C([O-])c1c(F)cccc1Cl.O=C([O-])c1c(F)cccc1Cl.[Cu+2].
What is the InChIKey of copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)?
The InChIKey is APDREFIRPRDEEG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H4ClFO2.2C6H6N2O.Cu/c2*8-4-2-1-3-5(9)6(4)7(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*1-3H,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2.
What are the key properties of copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide)?
copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide) has a molecular weight of 654.90 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-chloro-6-fluorobenzoate);bis(pyridine-3-carboxamide) is sourced from PubChem (CID 139054336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).