tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)

C96H60Cu3F36N6O18 — CID 139080068

IUPACtricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)
SMILESO=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.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.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+2].[Cu+2].[Cu+2].[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/6C11H9NO.6C5H2F6O2.3Cu/c6*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h6*1-9H;6*1,12H;;;/q;;;;;;;;;;;;3*+2/p-6/b;;;;;;6*2-1-;;;
InChIKeyJYSUAMZLMQMQKP-RYLWTUEUSA-H
MW2460.13 g/mol
LogP17.46
Rot. Bonds12

About tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)

tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium) (PubChem CID 139080068) has the molecular formula C96H60Cu3F36N6O18 and a molecular weight of 2460.13 g/mol. Its IUPAC name is tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium).

Molecular Properties

Compound Nametricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)
PubChem CID139080068
Molecular FormulaC96H60Cu3F36N6O18
Molecular Weight2460.13 g/mol
Exact Mass2457.13
IUPAC Nametricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)
SMILESO=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.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.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+2].[Cu+2].[Cu+2].[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/6C11H9NO.6C5H2F6O2.3Cu/c6*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h6*1-9H;6*1,12H;;;/q;;;;;;;;;;;;3*+2/p-6/b;;;;;;6*2-1-;;;
InChIKeyJYSUAMZLMQMQKP-RYLWTUEUSA-H
XLogP17.46
TPSA402.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002460.13
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

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
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342570
copper;bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine);bis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 168342571
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis((NE)-N-[phenyl(pyridin-4-yl)methylidene]hydroxylamine)
CID 168342572
Dicopper;octakis(4-phenylpyridine);tetrakis(trifluoromethanesulfonate)
CID 168351779
Copper;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);ditetrafluoroborate
CID 139128108
Copper;tetrakis(4-phenylpyridine);bis(propan-2-one);dihexafluorophosphate
CID 139181480
CID 17964729
CID 17964729
Tetrakis(fluoro(dioxido)borane);octakis(1-methoxy-4-phenylpyridin-1-ium)
CID 173091345
CID 173352453
CID 173352453
Hexakis(fluoro-dioxido-oxo-lambda5-phosphane);dodecakis(1-methoxy-4-phenylpyridin-1-ium)
CID 173487329
Tetra(4-phenylpyridine) Copper(II) Perchlorate Complex
CID 168479814

Frequently Asked Questions

What is the IUPAC name of tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)?
The IUPAC name of tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium) (CID 139080068) is tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium).
What is the SMILES notation for tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)?
The canonical SMILES for tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium) is 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.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.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+2].[Cu+2].[Cu+2].[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.[O-][n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)?
The InChIKey is JYSUAMZLMQMQKP-RYLWTUEUSA-H. The full InChI is InChI=1S/6C11H9NO.6C5H2F6O2.3Cu/c6*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;6*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h6*1-9H;6*1,12H;;;/q;;;;;;;;;;;;3*+2/p-6/b;;;;;;6*2-1-;;;.
What are the key properties of tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium)?
tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium) has a molecular weight of 2460.13 g/mol, XLogP of 17.46, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;hexakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);hexakis(1-oxido-4-phenylpyridin-1-ium) is sourced from PubChem (CID 139080068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).