tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)

C102H54Cu3F36O12 — CID 139118576

IUPACtricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)
SMILESO=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/6C17H10F6O2.3Cu/c6*18-16(19,20)12-5-1-10(2-6-12)14(24)9-15(25)11-3-7-13(8-4-11)17(21,22)23;;;/h6*1-9,24H;;;/q;;;;;;3*+2/p-6/b6*14-9-;;;
InChIKeyLCOTVRFOLHROKO-YIQPHJLDSA-H
MW2346.11 g/mol
LogP25.84
Rot. Bonds18

About tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)

tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate) (PubChem CID 139118576) has the molecular formula C102H54Cu3F36O12 and a molecular weight of 2346.11 g/mol. Its IUPAC name is tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate).

Molecular Properties

Compound Nametricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)
PubChem CID139118576
Molecular FormulaC102H54Cu3F36O12
Molecular Weight2346.11 g/mol
Exact Mass2343.09
IUPAC Nametricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)
SMILESO=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/6C17H10F6O2.3Cu/c6*18-16(19,20)12-5-1-10(2-6-12)14(24)9-15(25)11-3-7-13(8-4-11)17(21,22)23;;;/h6*1-9,24H;;;/q;;;;;;3*+2/p-6/b6*14-9-;;;
InChIKeyLCOTVRFOLHROKO-YIQPHJLDSA-H
XLogP25.84
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002346.11
LogP ≤ 525.84
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'}

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Related Compounds

[4-[Bis(4-fluorophenyl)-hydroxymethyl]phenyl]-(4-fluorophenyl)methanone
CID 46196960
Basolite(R) Z377
CID 163323435
Methyl 4-[2,2,2-trifluoro-1-[2,3,4-tris[2,2,2-trifluoro-1-(4-methoxycarbonylphenyl)ethylidene]cyclobutylidene]ethyl]benzoate
CID 101943523
[(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 102289183
[4-[6-[4-Bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 139142071
4,6-Diphenyl-2,2,5-tris(3,4,5-trifluorophenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
CID 168351739
Tris(4-trifluoromethylphenyl)antimony dibenzoate
CID 168356110
Fe(dbm)3
CID 10941602
[1,1'-Biphenyl]-4-carboxylic acid, 4'-[1,2,2-tris(4'-carboxy[1,1'-biphenyl]-4-yl)ethenyl]-
CID 102359058
Bis(1,3-diphenylpropane-1,3-dionato-O,O')cobalt
CID 5483694
copper;(Z)-3-hydroxy-1,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57702322
4-[2-[4-[[4-[2-(4-Carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 59898141

Frequently Asked Questions

What is the IUPAC name of tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)?
The IUPAC name of tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate) (CID 139118576) is tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate).
What is the SMILES notation for tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)?
The canonical SMILES for tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate) is O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.O=C(/C=C(\[O-])c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)?
The InChIKey is LCOTVRFOLHROKO-YIQPHJLDSA-H. The full InChI is InChI=1S/6C17H10F6O2.3Cu/c6*18-16(19,20)12-5-1-10(2-6-12)14(24)9-15(25)11-3-7-13(8-4-11)17(21,22)23;;;/h6*1-9,24H;;;/q;;;;;;3*+2/p-6/b6*14-9-;;;.
What are the key properties of tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)?
tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate) has a molecular weight of 2346.11 g/mol, XLogP of 25.84, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate) is sourced from PubChem (CID 139118576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).