copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)

C32H36CuF12N8O8 — CID 139135673

IUPACcopper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)
SMILESCn1cncc1C1=[N+]([O-])C(C)(C)C(C)(C)[N+]1=O.Cn1cncc1C1=[N+]([O-])C(C)(C)C(C)(C)[N+]1=O.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu]
InChIInChI=1S/2C11H17N4O2.2C5H2F6O2.Cu/c2*1-10(2)11(3,4)15(17)9(14(10)16)8-6-12-7-13(8)5;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*6-7H,1-5H3;2*1,12H;/q2*+1;;;/p-2/b;;2*2-1-;
InChIKeyJTCJUWJFJBGXGC-BFIADXHOSA-L
MW952.21 g/mol
LogP3.90
Rot. Bonds4

About copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)

copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide) (PubChem CID 139135673) has the molecular formula C32H36CuF12N8O8 and a molecular weight of 952.21 g/mol. Its IUPAC name is copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide).

Molecular Properties

Compound Namecopper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)
PubChem CID139135673
Molecular FormulaC32H36CuF12N8O8
Molecular Weight952.21 g/mol
Exact Mass951.18
IUPAC Namecopper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)
SMILESCn1cncc1C1=[N+]([O-])C(C)(C)C(C)(C)[N+]1=O.Cn1cncc1C1=[N+]([O-])C(C)(C)C(C)(C)[N+]1=O.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu]
InChIInChI=1S/2C11H17N4O2.2C5H2F6O2.Cu/c2*1-10(2)11(3,4)15(17)9(14(10)16)8-6-12-7-13(8)5;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*6-7H,1-5H3;2*1,12H;/q2*+1;;;/p-2/b;;2*2-1-;
InChIKeyJTCJUWJFJBGXGC-BFIADXHOSA-L
XLogP3.90
TPSA208.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)?
The IUPAC name of copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide) (CID 139135673) is copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide).
What is the SMILES notation for copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)?
The canonical SMILES for copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide) is Cn1cncc1C1=[N+]([O-])C(C)(C)C(C)(C)[N+]1=O.Cn1cncc1C1=[N+]([O-])C(C)(C)C(C)(C)[N+]1=O.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu].
What is the InChIKey of copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)?
The InChIKey is JTCJUWJFJBGXGC-BFIADXHOSA-L. The full InChI is InChI=1S/2C11H17N4O2.2C5H2F6O2.Cu/c2*1-10(2)11(3,4)15(17)9(14(10)16)8-6-12-7-13(8)5;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*6-7H,1-5H3;2*1,12H;/q2*+1;;;/p-2/b;;2*2-1-;.
What are the key properties of copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)?
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide) has a molecular weight of 952.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide) is sourced from PubChem (CID 139135673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).