copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)

C30H20CuF6N4O8 — CID 139072434

IUPACcopper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)
SMILESO=C(/C=C(\[O-])C(F)(F)F)c1ccc([N+](=O)[O-])cc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc([N+](=O)[O-])cc1.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C10H6F3NO4.2C5H5N.Cu/c2*11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18;2*1-2-4-6-5-3-1;/h2*1-5,16H;2*1-5H;/q;;;;+2/p-2/b2*9-5-;;;
InChIKeyHFDQOSPXRDPHGW-WLQUCDNDSA-L
MW742.04 g/mol
LogP5.33
Rot. Bonds6

About copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)

copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate) (PubChem CID 139072434) has the molecular formula C30H20CuF6N4O8 and a molecular weight of 742.04 g/mol. Its IUPAC name is copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate).

Molecular Properties

Compound Namecopper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)
PubChem CID139072434
Molecular FormulaC30H20CuF6N4O8
Molecular Weight742.04 g/mol
Exact Mass741.05
IUPAC Namecopper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)
SMILESO=C(/C=C(\[O-])C(F)(F)F)c1ccc([N+](=O)[O-])cc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc([N+](=O)[O-])cc1.[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C10H6F3NO4.2C5H5N.Cu/c2*11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18;2*1-2-4-6-5-3-1;/h2*1-5,16H;2*1-5H;/q;;;;+2/p-2/b2*9-5-;;;
InChIKeyHFDQOSPXRDPHGW-WLQUCDNDSA-L
XLogP5.33
TPSA192.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.04
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(4-Nitrophenyl)-4-pyridinylmethanone
CID 670484
1-(4-Nitrophenyl)-3-{[4-(4-pyridinylmethyl)phenyl]amino}-1-propanone
CID 1287136
(E)-1-(4-nitrophenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6005618
(E)-1-(4-Nitro-phenyl)-3-pyridin-2-yl-propenone
CID 44396914
4-[2-(4-Nitrophenyl)-6-pyridin-4-yl-4-pyridinyl]benzamide
CID 118153292
Benzamide, N,N'-(1,2-di-4-pyridinyl-1,2-ethanediyl)bis(4-nitro-
CID 3059943
1-(4-Nitrophenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321386
4-[(4-Nitrophenyl)methyl]-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
CID 44563649
(E)-1-(4-nitrophenyl)-3-(1-oxidoquinolin-1-ium-6-yl)prop-2-en-1-one
CID 54770470
4-[2-(4-Nitrophenyl)-6-pyridin-2-yl-4-pyridinyl]benzamide
CID 118153408
bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139129706
Bis-4-pyridil-nitronylnitroxide-bis-2-phenyl-trifluoroacetylacetonate-copper
CID 139149734

Frequently Asked Questions

What is the IUPAC name of copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)?
The IUPAC name of copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate) (CID 139072434) is copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate).
What is the SMILES notation for copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)?
The canonical SMILES for copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate) is O=C(/C=C(\[O-])C(F)(F)F)c1ccc([N+](=O)[O-])cc1.O=C(/C=C(\[O-])C(F)(F)F)c1ccc([N+](=O)[O-])cc1.[Cu+2].c1ccncc1.c1ccncc1.
What is the InChIKey of copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)?
The InChIKey is HFDQOSPXRDPHGW-WLQUCDNDSA-L. The full InChI is InChI=1S/2C10H6F3NO4.2C5H5N.Cu/c2*11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18;2*1-2-4-6-5-3-1;/h2*1-5,16H;2*1-5H;/q;;;;+2/p-2/b2*9-5-;;;.
What are the key properties of copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate)?
copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate) has a molecular weight of 742.04 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(pyridine);bis((Z)-1,1,1-trifluoro-4-(4-nitrophenyl)-4-oxobut-2-en-2-olate) is sourced from PubChem (CID 139072434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).