copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate

C22H14CuF3N3O5 — CID 139206566

IUPACcopper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate
SMILESO=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=[N+]([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H7F3O2.Cu.NO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;2-1(3)4/h1-8H;1-6,15H;;/q;;+2;-1/p-1/b;9-6-;;
InChIKeyMVEMHDUJWCWMRV-PKYZLTAGSA-M
MW520.91 g/mol
LogP4.22
Rot. Bonds2

About copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate

copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate (PubChem CID 139206566) has the molecular formula C22H14CuF3N3O5 and a molecular weight of 520.91 g/mol. Its IUPAC name is copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate.

Molecular Properties

Compound Namecopper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate
PubChem CID139206566
Molecular FormulaC22H14CuF3N3O5
Molecular Weight520.91 g/mol
Exact Mass520.02
IUPAC Namecopper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate
SMILESO=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=[N+]([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H7F3O2.Cu.NO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;2-1(3)4/h1-8H;1-6,15H;;/q;;+2;-1/p-1/b;9-6-;;
InChIKeyMVEMHDUJWCWMRV-PKYZLTAGSA-M
XLogP4.22
TPSA132.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.91
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2-Methylindolizin-3-yl)-phenazin-1-ylmethanone
CID 5147795
1-{1H-Pyrrolo[3,2-H]quinoline-2-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 16023921
4-[4-(Quinolin-8-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 9951643
1-(2-(1,1'-Biphenyl)-4-YL-2-oxoethyl)(1,10)phenanthrolin-1-ium bromide
CID 45051066
N-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 16023879
(E)-3-quinoxalin-6-yl-1-[4-[(E)-3-quinoxalin-6-ylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 90671753
1-(11-Benzoylpyrrolo(1,2-A)(1,10)phenanthrolin-9-YL)ethanone
CID 45051068
chloroform;1,10-phenanthroline;samarium(3+);tris((1Z)-2,2,2-trifluoro-1-(3-oxo-1H-inden-2-ylidene)ethanolate)
CID 139137239
bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
dysprosium(3+);5-nitro-1,10-phenanthroline;bis((Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-(4-methylphenyl)-3-oxobut-1-en-1-olate
CID 139168133
disilver;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(1,10-phenanthroline)
CID 139171199
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(1,10-phenanthroline-N,N')-Dysprosium(III)
CID 139201596

Frequently Asked Questions

What is the IUPAC name of copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate?
The IUPAC name of copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate (CID 139206566) is copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate.
What is the SMILES notation for copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate?
The canonical SMILES for copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate is O=C(/C=C(\[O-])C(F)(F)F)c1ccccc1.O=[N+]([O-])[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate?
The InChIKey is MVEMHDUJWCWMRV-PKYZLTAGSA-M. The full InChI is InChI=1S/C12H8N2.C10H7F3O2.Cu.NO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;;2-1(3)4/h1-8H;1-6,15H;;/q;;+2;-1/p-1/b;9-6-;;.
What are the key properties of copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate?
copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate has a molecular weight of 520.91 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,10-phenanthroline;(Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate;nitrate is sourced from PubChem (CID 139206566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).