zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate

C29H33F3N2O2Zn — CID 139160121

IUPACzinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate
SMILESCC(/C=C(\[O-])C(F)(F)F)=N\c1cccc2ccc(C)nc12.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Zn+2]
InChIInChI=1S/C15H13F3N2O.C14H22O.Zn/c1-9-6-7-11-4-3-5-12(14(11)20-9)19-10(2)8-13(21)15(16,17)18;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h3-8,21H,1-2H3;7-9,15H,1-6H3;/q;;+2/p-2/b13-8-,19-10+;;
InChIKeyDFRKLDUEDJVPSQ-SMFDEYJFSA-L
MW563.98 g/mol
LogP6.79
Rot. Bonds2

About zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate

zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate (PubChem CID 139160121) has the molecular formula C29H33F3N2O2Zn and a molecular weight of 563.98 g/mol. Its IUPAC name is zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate.

Molecular Properties

Compound Namezinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate
PubChem CID139160121
Molecular FormulaC29H33F3N2O2Zn
Molecular Weight563.98 g/mol
Exact Mass562.18
IUPAC Namezinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate
SMILESCC(/C=C(\[O-])C(F)(F)F)=N\c1cccc2ccc(C)nc12.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Zn+2]
InChIInChI=1S/C15H13F3N2O.C14H22O.Zn/c1-9-6-7-11-4-3-5-12(14(11)20-9)19-10(2)8-13(21)15(16,17)18;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h3-8,21H,1-2H3;7-9,15H,1-6H3;/q;;+2/p-2/b13-8-,19-10+;;
InChIKeyDFRKLDUEDJVPSQ-SMFDEYJFSA-L
XLogP6.79
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.98
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
CID 139160116
zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
CID 139160118
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
dizinc;bis(2,6-ditert-butylphenolate);bis(dichloromethane);bis((Z)-4-(2-phenylquinolin-8-yl)iminopent-2-en-2-olate)
CID 139107143
2,4-Ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium
CID 139165120
Dioxidanium;dizinc;acridine;bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate)
CID 168302242
CID 22974341
CID 22974341
[2-(3,5-Ditert-butyl-2-hydroxyphenyl)quinolin-8-yl]-(2,6-dimethylphenyl)azanide;hafnium;methanidylbenzene
CID 58114878
2,4-Di-tert-butyl-6-[8-(2,6-dimethylanilino)-2-quinolinyl]phenol
CID 135979345
2-[9-[2-(3-Tert-butylbenzene-6-id-1-yl)propan-2-yl]-1,10-phenanthrolin-2-yl]phenol;platinum
CID 136007195
2,4-Ditert-butyl-6-(quinolin-8-yliminomethyl)phenol;trichlorozirconium
CID 136051170
2,4-Ditert-butyl-6-(quinolin-8-yliminomethyl)phenol;trichlorotitanium
CID 136051175

Frequently Asked Questions

What is the IUPAC name of zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate?
The IUPAC name of zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate (CID 139160121) is zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate.
What is the SMILES notation for zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate?
The canonical SMILES for zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate is CC(/C=C(\[O-])C(F)(F)F)=N\c1cccc2ccc(C)nc12.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Zn+2].
What is the InChIKey of zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate?
The InChIKey is DFRKLDUEDJVPSQ-SMFDEYJFSA-L. The full InChI is InChI=1S/C15H13F3N2O.C14H22O.Zn/c1-9-6-7-11-4-3-5-12(14(11)20-9)19-10(2)8-13(21)15(16,17)18;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h3-8,21H,1-2H3;7-9,15H,1-6H3;/q;;+2/p-2/b13-8-,19-10+;;.
What are the key properties of zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate?
zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate has a molecular weight of 563.98 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate is sourced from PubChem (CID 139160121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).