copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)

C38H30CuF6N6O6 — CID 146014585

IUPACcopper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
SMILESO=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.OCc1cccnc1.OCc1cccnc1.[Cu+2]
InChIInChI=1S/2C13H9F3N2O2.2C6H7NO.Cu/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;2*8-5-6-2-1-3-7-4-6;/h2*1-7H,(H,17,18)(H,19,20);2*1-4,8H,5H2;/q;;;;+2/p-2
InChIKeyYSPZLFQTOXIQEQ-UHFFFAOYSA-L
MW844.23 g/mol
LogP5.56
Rot. Bonds8

About copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)

copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) (PubChem CID 146014585) has the molecular formula C38H30CuF6N6O6 and a molecular weight of 844.23 g/mol. Its IUPAC name is copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate).

Molecular Properties

Compound Namecopper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
PubChem CID146014585
Molecular FormulaC38H30CuF6N6O6
Molecular Weight844.23 g/mol
Exact Mass843.14
IUPAC Namecopper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
SMILESO=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.OCc1cccnc1.OCc1cccnc1.[Cu+2]
InChIInChI=1S/2C13H9F3N2O2.2C6H7NO.Cu/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;2*8-5-6-2-1-3-7-4-6;/h2*1-7H,(H,17,18)(H,19,20);2*1-4,8H,5H2;/q;;;;+2/p-2
InChIKeyYSPZLFQTOXIQEQ-UHFFFAOYSA-L
XLogP5.56
TPSA196.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.23
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

Niflumic Acid
CID 4488
Copper(II) niflumate
CID 197201
Copper, tetrakis(mu-(2-((3-trifluoromethyl)phenyl)amino)-3-pyridinecarboxylate-O:O')di-, (cu-Cu)-
CID 85470839
6-[m-(Trifluoromethyl)anilino]nicotinic acid
CID 28400325
2-{[3-(Trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid hydrochloride
CID 45792100
2-[3-[3-(Trifluoromethyl)phenyl]anilino]pyridine-3-carboxylic acid
CID 172439869
2-(3-Trifluoromethyl)anilino nicotinic acid
CID 20065622
Niflumic Acid-13C6
CID 71312562
Niflumic acid:maleic acid salt (1:1)
CID 139038961
4-Pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)
CID 139147798
((R)-1-phenylethylammonium)). (2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate)
CID 139197751
Copper;bis(pyridine-4-carboxamide);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
CID 168349844

Frequently Asked Questions

What is the IUPAC name of copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
The IUPAC name of copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) (CID 146014585) is copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate).
What is the SMILES notation for copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
The canonical SMILES for copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) is O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1.OCc1cccnc1.OCc1cccnc1.[Cu+2].
What is the InChIKey of copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
The InChIKey is YSPZLFQTOXIQEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9F3N2O2.2C6H7NO.Cu/c2*14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;2*8-5-6-2-1-3-7-4-6;/h2*1-7H,(H,17,18)(H,19,20);2*1-4,8H,5H2;/q;;;;+2/p-2.
What are the key properties of copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)?
copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) has a molecular weight of 844.23 g/mol, XLogP of 5.56, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(pyridin-3-ylmethanol);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate) is sourced from PubChem (CID 146014585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).