zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)

C34H32F6N4O2Zn — CID 139165159

IUPACzinc bis((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)/C([O-])=C/C(=Nc1cccc2cccnc12)C(F)(F)F.[Zn+2]
InChIInChI=1S/2C17H17F3N2O.Zn/c2*1-16(2,3)14(23)10-13(17(18,19)20)22-12-8-4-6-11-7-5-9-21-15(11)12;/h2*4-10,23H,1-3H3;/q;;+2/p-2/b14-10-,22-13?;14-10-,22-13-;
InChIKeyNOEPSCUFMCIBMC-JHWZGIOWSA-L
MW708.03 g/mol
LogP8.32
Rot. Bonds4

About zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)

zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate) (PubChem CID 139165159) has the molecular formula C34H32F6N4O2Zn and a molecular weight of 708.03 g/mol. Its IUPAC name is zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate).

Molecular Properties

Compound Namezinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)
PubChem CID139165159
Molecular FormulaC34H32F6N4O2Zn
Molecular Weight708.03 g/mol
Exact Mass706.17
IUPAC Namezinc bis((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)/C([O-])=C/C(=Nc1cccc2cccnc12)C(F)(F)F.[Zn+2]
InChIInChI=1S/2C17H17F3N2O.Zn/c2*1-16(2,3)14(23)10-13(17(18,19)20)22-12-8-4-6-11-7-5-9-21-15(11)12;/h2*4-10,23H,1-3H3;/q;;+2/p-2/b14-10-,22-13?;14-10-,22-13-;
InChIKeyNOEPSCUFMCIBMC-JHWZGIOWSA-L
XLogP8.32
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.03
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;(Z)-6,6,6-trifluoro-2,2-dimethyl-5-(2-methylquinolin-8-yl)iminohex-3-en-3-olate
CID 139160118
zinc bis((Z)-1,1,1,5,5,5-hexafluoro-4-(2-methylquinolin-8-yl)iminopent-2-en-2-olate)
CID 139165162
N'-quinolin-8-ylpropanimidamide
CID 63174469
2-amino-3-methyl-N-quinolin-8-ylbutanimidate;chloroplatinum(1+)
CID 11561912
1-hydroxy-2-quinolin-8-ylguanidine
CID 62484126
tetracopper;methanol;bis(N-quinolin-8-ylpyrazine-2-carboximidate);hexaacetate
CID 139088853
1-[6-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-2-pyridinyl]ethanone
CID 138733938
5-quinolin-8-yliminoheptan-3-one
CID 139343067
3-(quinolin-8-yldiazenyl)naphthalen-2-ol
CID 146350410
zinc quinolin-8-ol
CID 22057723
zinc bis(quinolin-8-olate)
CID 162394451
1-phenyl-3-quinolin-8-yliminobutan-1-one
CID 90728099

Frequently Asked Questions

What is the IUPAC name of zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)?
The IUPAC name of zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate) (CID 139165159) is zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate).
What is the SMILES notation for zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)?
The canonical SMILES for zinc bis((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)/C([O-])=C/C(=Nc1cccc2cccnc12)C(F)(F)F.[Zn+2].
What is the InChIKey of zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)?
The InChIKey is NOEPSCUFMCIBMC-JHWZGIOWSA-L. The full InChI is InChI=1S/2C17H17F3N2O.Zn/c2*1-16(2,3)14(23)10-13(17(18,19)20)22-12-8-4-6-11-7-5-9-21-15(11)12;/h2*4-10,23H,1-3H3;/q;;+2/p-2/b14-10-,22-13?;14-10-,22-13-;.
What are the key properties of zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)?
zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate) has a molecular weight of 708.03 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate) is sourced from PubChem (CID 139165159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).