zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate

C32H39F3N2O2Zn — CID 139160118

IUPACzinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].Cc1ccc2cccc(/N=C(/C=C(\[O-])C(C)(C)C)C(F)(F)F)c2n1.[Zn+2]
InChIInChI=1S/C18H19F3N2O.C14H22O.Zn/c1-11-8-9-12-6-5-7-13(16(12)22-11)23-14(18(19,20)21)10-15(24)17(2,3)4;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h5-10,24H,1-4H3;7-9,15H,1-6H3;/q;;+2/p-2/b15-10-,23-14-;;
InChIKeyMPJFHPRGGYKPIZ-FFKNXIBVSA-L
MW606.06 g/mol
LogP7.82
Rot. Bonds2

About zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate

zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate (PubChem CID 139160118) has the molecular formula C32H39F3N2O2Zn and a molecular weight of 606.06 g/mol. Its IUPAC name is zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate.

Molecular Properties

Compound Namezinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
PubChem CID139160118
Molecular FormulaC32H39F3N2O2Zn
Molecular Weight606.06 g/mol
Exact Mass604.23
IUPAC Namezinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].Cc1ccc2cccc(/N=C(/C=C(\[O-])C(C)(C)C)C(F)(F)F)c2n1.[Zn+2]
InChIInChI=1S/C18H19F3N2O.C14H22O.Zn/c1-11-8-9-12-6-5-7-13(16(12)22-11)23-14(18(19,20)21)10-15(24)17(2,3)4;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h5-10,24H,1-4H3;7-9,15H,1-6H3;/q;;+2/p-2/b15-10-,23-14-;;
InChIKeyMPJFHPRGGYKPIZ-FFKNXIBVSA-L
XLogP7.82
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.06
LogP ≤ 57.82
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'}

Analyze zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc bis((Z)-1,1,1,5,5,5-hexafluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate)
CID 139165162
sodium 2,6-ditert-butylphenolate
CID 23662146
iron(3+);tris(2-methylquinolin-8-olate)
CID 139058244
benzene;octakis(2,6-ditert-butylphenolate);tetrakis(uranium(2+))
CID 139040418
CID 87849940
CID 87849940
3-methyl-3-(2-methylquinolin-8-yl)butan-1-ol
CID 70983681
CID 6371660
CID 6371660
CID 66916636
CID 66916636
(E)-1,1,1-trifluoro-4-[(2-methylquinolin-8-yl)amino]pent-3-en-2-one
CID 177451543
2-(2-methylquinolin-8-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 158347854
CID 172780914
CID 172780914
CID 173009222
CID 173009222

Frequently Asked Questions

What is the IUPAC name of zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate?
The IUPAC name of 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) is zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate.
What is the SMILES notation for zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate?
The canonical SMILES for zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate is CC(C)(C)c1cccc(C(C)(C)C)c1[O-].Cc1ccc2cccc(/N=C(/C=C(\[O-])C(C)(C)C)C(F)(F)F)c2n1.[Zn+2].
What is the InChIKey of zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate?
The InChIKey is MPJFHPRGGYKPIZ-FFKNXIBVSA-L. The full InChI is InChI=1S/C18H19F3N2O.C14H22O.Zn/c1-11-8-9-12-6-5-7-13(16(12)22-11)23-14(18(19,20)21)10-15(24)17(2,3)4;1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h5-10,24H,1-4H3;7-9,15H,1-6H3;/q;;+2/p-2/b15-10-,23-14-;;.
What are the key properties of zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate?
zinc;2,6-ditert-butylphenolate;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate has a molecular weight of 606.06 g/mol, XLogP of 7.82, 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)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate is sourced from PubChem (CID 139160118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).