zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)

C34H36F12N2O2Zn — CID 139150187

IUPACzinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)
SMILES[O-]C(C/C(=N/C1CCCCC1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[O-]C(C/C(=N/C1CCCCC1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[Zn+2]
InChIInChI=1S/2C17H18F6NO.Zn/c2*18-16(19,20)15(25,17(21,22)23)11-14(12-7-3-1-4-8-12)24-13-9-5-2-6-10-13;/h2*1,3-4,7-8,13H,2,5-6,9-11H2;/q2*-1;+2/b2*24-14-;
InChIKeyXMJULWFCOQCWQK-LGQFMZIISA-N
MW798.04 g/mol
LogP8.84
Rot. Bonds8

About zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)

zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate) (PubChem CID 139150187) has the molecular formula C34H36F12N2O2Zn and a molecular weight of 798.04 g/mol. Its IUPAC name is zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate).

Molecular Properties

Compound Namezinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)
PubChem CID139150187
Molecular FormulaC34H36F12N2O2Zn
Molecular Weight798.04 g/mol
Exact Mass796.19
IUPAC Namezinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)
SMILES[O-]C(C/C(=N/C1CCCCC1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[O-]C(C/C(=N/C1CCCCC1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[Zn+2]
InChIInChI=1S/2C17H18F6NO.Zn/c2*18-16(19,20)15(25,17(21,22)23)11-14(12-7-3-1-4-8-12)24-13-9-5-2-6-10-13;/h2*1,3-4,7-8,13H,2,5-6,9-11H2;/q2*-1;+2/b2*24-14-;
InChIKeyXMJULWFCOQCWQK-LGQFMZIISA-N
XLogP8.84
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.04
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Dizinc;bis(4-benzylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate);bis(propan-2-olate)
CID 139150190
4-Cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-ol
CID 101451069

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)?
The IUPAC name of zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate) (CID 139150187) is zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate).
What is the SMILES notation for zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)?
The canonical SMILES for zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate) is [O-]C(C/C(=N/C1CCCCC1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[O-]C(C/C(=N/C1CCCCC1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[Zn+2].
What is the InChIKey of zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)?
The InChIKey is XMJULWFCOQCWQK-LGQFMZIISA-N. The full InChI is InChI=1S/2C17H18F6NO.Zn/c2*18-16(19,20)15(25,17(21,22)23)11-14(12-7-3-1-4-8-12)24-13-9-5-2-6-10-13;/h2*1,3-4,7-8,13H,2,5-6,9-11H2;/q2*-1;+2/b2*24-14-;.
What are the key properties of zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate)?
zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate) has a molecular weight of 798.04 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-cyclohexylimino-1,1,1-trifluoro-4-phenyl-2-(trifluoromethyl)butan-2-olate) is sourced from PubChem (CID 139150187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).