tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)

C66H84Cu3N6O12 — CID 139135690

IUPACtricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)
SMILESCC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/6C11H15NO2.3Cu/c6*1-11(2,3)9-4-5-10(13)8(6-9)7-12-14;;;/h6*4-7,13-14H,1-3H3;;;/q;;;;;;3*+2/p-6/b6*12-7+;;;
InChIKeyIIRFANVBXAXARC-KPSTVFHHSA-H
MW1344.07 g/mol
LogP11.19
Rot. Bonds6

About tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)

tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate) (PubChem CID 139135690) has the molecular formula C66H84Cu3N6O12 and a molecular weight of 1344.07 g/mol. Its IUPAC name is tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate).

Molecular Properties

Compound Nametricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)
PubChem CID139135690
Molecular FormulaC66H84Cu3N6O12
Molecular Weight1344.07 g/mol
Exact Mass1341.40
IUPAC Nametricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)
SMILESCC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/6C11H15NO2.3Cu/c6*1-11(2,3)9-4-5-10(13)8(6-9)7-12-14;;;/h6*4-7,13-14H,1-3H3;;;/q;;;;;;3*+2/p-6/b6*12-7+;;;
InChIKeyIIRFANVBXAXARC-KPSTVFHHSA-H
XLogP11.19
TPSA333.90 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001344.07
LogP ≤ 511.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-iodophenol
CID 137126547
dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine)
CID 139135692
sodium 2,4-ditert-butylphenolate
CID 23662446
(NZ)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 98115057
5-hydroxy-2-[(E)-hydroxyiminomethyl]phenolate
CID 135455554
copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate
CID 139084711
4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol
CID 136928876
copper;2-[(Z)-hydroxyiminomethyl]phenol;2-[(Z)-oxidoiminomethyl]phenolate
CID 170839629
4-tert-butyl-2-[(phenylhydrazinylidene)methyl]phenol
CID 169381697
4-tert-butyl-2-formylbenzoic acid
CID 170900961
(NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine
CID 5337785
2,7-ditert-butylphenazine
CID 59610780

Frequently Asked Questions

What is the IUPAC name of tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)?
The IUPAC name of tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate) (CID 139135690) is tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate).
What is the SMILES notation for tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)?
The canonical SMILES for tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate) is CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.CC(C)(C)c1ccc([O-])c(/C=N/O)c1.[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)?
The InChIKey is IIRFANVBXAXARC-KPSTVFHHSA-H. The full InChI is InChI=1S/6C11H15NO2.3Cu/c6*1-11(2,3)9-4-5-10(13)8(6-9)7-12-14;;;/h6*4-7,13-14H,1-3H3;;;/q;;;;;;3*+2/p-6/b6*12-7+;;;.
What are the key properties of tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate)?
tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate) has a molecular weight of 1344.07 g/mol, XLogP of 11.19, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;hexakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]phenolate) is sourced from PubChem (CID 139135690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).