zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate

C32H39Cl2F3N2O2Zn — CID 139160116

IUPACzinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
SMILESCC(C)(C)/C([O-])=C/C(=N/c1cccc2cccnc12)C(F)(F)F.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].ClCCl.[Zn+2]
InChIInChI=1S/C17H17F3N2O.C14H22O.CH2Cl2.Zn/c1-16(2,3)14(23)10-13(17(18,19)20)22-12-8-4-6-11-7-5-9-21-15(11)12;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2-1-3;/h4-10,23H,1-3H3;7-9,15H,1-6H3;1H2;/q;;;+2/p-2/b14-10-,22-13-;;;
InChIKeyMJLDGJFUCHJYBV-QSMYZOEWSA-L
MW676.97 g/mol
LogP8.93
Rot. Bonds2

About zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate

zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate (PubChem CID 139160116) has the molecular formula C32H39Cl2F3N2O2Zn and a molecular weight of 676.97 g/mol. Its IUPAC name is zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate.

Molecular Properties

Compound Namezinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
PubChem CID139160116
Molecular FormulaC32H39Cl2F3N2O2Zn
Molecular Weight676.97 g/mol
Exact Mass674.16
IUPAC Namezinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate
SMILESCC(C)(C)/C([O-])=C/C(=N/c1cccc2cccnc12)C(F)(F)F.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].ClCCl.[Zn+2]
InChIInChI=1S/C17H17F3N2O.C14H22O.CH2Cl2.Zn/c1-16(2,3)14(23)10-13(17(18,19)20)22-12-8-4-6-11-7-5-9-21-15(11)12;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2-1-3;/h4-10,23H,1-3H3;7-9,15H,1-6H3;1H2;/q;;;+2/p-2/b14-10-,22-13-;;;
InChIKeyMJLDGJFUCHJYBV-QSMYZOEWSA-L
XLogP8.93
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.97
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
CID 139160118
zinc;2,6-ditert-butylphenolate;(Z)-1,1,1-trifluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate
CID 139160121
2,4-Di-tert-butyl-6-{[(quinolin-8-yl)amino]methylidene}cyclohexa-2,4-dien-1-one
CID 136051171
CID 161880474
CID 161880474
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol
CID 90704806
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
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
(salen)Zn(py)
CID 139128919
zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate
CID 139131610
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130
2,4-Ditert-butyl-6-[(2-methylquinolin-8-yl)iminomethyl]phenolate;bis(oxygen(2-));vanadium
CID 139165120

Frequently Asked Questions

What is the IUPAC name of zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate?
The IUPAC name of zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate (CID 139160116) is zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate.
What is the SMILES notation for zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate?
The canonical SMILES for zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate is CC(C)(C)/C([O-])=C/C(=N/c1cccc2cccnc12)C(F)(F)F.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].ClCCl.[Zn+2].
What is the InChIKey of zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate?
The InChIKey is MJLDGJFUCHJYBV-QSMYZOEWSA-L. The full InChI is InChI=1S/C17H17F3N2O.C14H22O.CH2Cl2.Zn/c1-16(2,3)14(23)10-13(17(18,19)20)22-12-8-4-6-11-7-5-9-21-15(11)12;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2-1-3;/h4-10,23H,1-3H3;7-9,15H,1-6H3;1H2;/q;;;+2/p-2/b14-10-,22-13-;;;.
What are the key properties of zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate?
zinc;2,6-ditert-butylphenolate;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate has a molecular weight of 676.97 g/mol, XLogP of 8.93, 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;dichloromethane;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate is sourced from PubChem (CID 139160116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).