copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)

C28H18CuF12N2O4 — CID 166528346

IUPACcopper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)
SMILESCC(=O)/C(=C(/C)O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.CC(=O)/C(=C(/C)O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.[Cu]
InChIInChI=1S/2C14H9F6NO2.Cu/c2*1-6(22)12(7(2)23)8-3-10(13(15,16)17)9(5-21)11(4-8)14(18,19)20;/h2*3-4,22H,1-2H3;/b2*12-6+;
InChIKeyVEBFGNKVWUWKQQ-FWWOJAOHSA-N
MW737.98 g/mol
LogP8.95
Rot. Bonds4

About copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)

copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile) (PubChem CID 166528346) has the molecular formula C28H18CuF12N2O4 and a molecular weight of 737.98 g/mol. Its IUPAC name is copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile).

Molecular Properties

Compound Namecopper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)
PubChem CID166528346
Molecular FormulaC28H18CuF12N2O4
Molecular Weight737.98 g/mol
Exact Mass737.04
IUPAC Namecopper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)
SMILESCC(=O)/C(=C(/C)O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.CC(=O)/C(=C(/C)O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.[Cu]
InChIInChI=1S/2C14H9F6NO2.Cu/c2*1-6(22)12(7(2)23)8-3-10(13(15,16)17)9(5-21)11(4-8)14(18,19)20;/h2*3-4,22H,1-2H3;/b2*12-6+;
InChIKeyVEBFGNKVWUWKQQ-FWWOJAOHSA-N
XLogP8.95
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.98
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 171019026
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile
CID 177064558
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 75176105
4-formyl-2,6-bis(trifluoromethyl)benzonitrile
CID 134638671
ethyl 4-cyano-3-(difluoromethoxy)-5-(trifluoromethyl)benzoate
CID 134642305
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
4-cyano-3-nitro-5-(trifluoromethyl)benzamide
CID 170995990
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)?
The IUPAC name of copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile) (CID 166528346) is copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile).
What is the SMILES notation for copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)?
The canonical SMILES for copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile) is CC(=O)/C(=C(/C)O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.CC(=O)/C(=C(/C)O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.[Cu].
What is the InChIKey of copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)?
The InChIKey is VEBFGNKVWUWKQQ-FWWOJAOHSA-N. The full InChI is InChI=1S/2C14H9F6NO2.Cu/c2*1-6(22)12(7(2)23)8-3-10(13(15,16)17)9(5-21)11(4-8)14(18,19)20;/h2*3-4,22H,1-2H3;/b2*12-6+;.
What are the key properties of copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)?
copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile) has a molecular weight of 737.98 g/mol, XLogP of 8.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile) is sourced from PubChem (CID 166528346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).