copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)

C33H25CuF3N4O8 — CID 139081538

IUPACcopper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2]
InChIInChI=1S/3C7H5FO2.2C6H6N2O.Cu/c3*8-6-3-1-5(2-4-6)7(9)10;2*7-6(9)5-1-3-8-4-2-5;/h3*1-4H,(H,9,10);2*1-4H,(H2,7,9);/q;;;;;+2/p-2
InChIKeyQXPIICSGTFCOBH-UHFFFAOYSA-L
MW726.12 g/mol
LogP2.26
Rot. Bonds5

About copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)

copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide) (PubChem CID 139081538) has the molecular formula C33H25CuF3N4O8 and a molecular weight of 726.12 g/mol. Its IUPAC name is copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide).

Molecular Properties

Compound Namecopper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)
PubChem CID139081538
Molecular FormulaC33H25CuF3N4O8
Molecular Weight726.12 g/mol
Exact Mass725.09
IUPAC Namecopper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)
SMILESNC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2]
InChIInChI=1S/3C7H5FO2.2C6H6N2O.Cu/c3*8-6-3-1-5(2-4-6)7(9)10;2*7-6(9)5-1-3-8-4-2-5;/h3*1-4H,(H,9,10);2*1-4H,(H2,7,9);/q;;;;;+2/p-2
InChIKeyQXPIICSGTFCOBH-UHFFFAOYSA-L
XLogP2.26
TPSA229.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.12
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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benzamide;pyridine-4-carboxamide
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pyridine;pyridine-4-carboxamide
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lithium;pyridine-4-carboxylate;dihydrate
CID 172830071
copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate
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pyridine-4-carboxamide;2,4,5-trifluorobenzoic acid
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CID 174689468

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)?
The IUPAC name of copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide) (CID 139081538) is copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide).
What is the SMILES notation for copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)?
The canonical SMILES for copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide) is NC(=O)c1ccncc1.NC(=O)c1ccncc1.O=C(O)c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2].
What is the InChIKey of copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)?
The InChIKey is QXPIICSGTFCOBH-UHFFFAOYSA-L. The full InChI is InChI=1S/3C7H5FO2.2C6H6N2O.Cu/c3*8-6-3-1-5(2-4-6)7(9)10;2*7-6(9)5-1-3-8-4-2-5;/h3*1-4H,(H,9,10);2*1-4H,(H2,7,9);/q;;;;;+2/p-2.
What are the key properties of copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)?
copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide) has a molecular weight of 726.12 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide) is sourced from PubChem (CID 139081538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).