zinc bis(2-(cyclohexyliminomethyl)phenolate)

C26H32N2O2Zn — CID 139067866

IUPACzinc bis(2-(cyclohexyliminomethyl)phenolate)
SMILES[O-]c1ccccc1/C=N/C1CCCCC1.[O-]c1ccccc1/C=N/C1CCCCC1.[Zn+2]
InChIInChI=1S/2C13H17NO.Zn/c2*15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h2*4-6,9-10,12,15H,1-3,7-8H2;/q;;+2/p-2/b2*14-10+;
InChIKeyWQTXRACRMMWDFJ-XGNDVENUSA-L
MW469.94 g/mol
LogP5.02
Rot. Bonds4

About zinc bis(2-(cyclohexyliminomethyl)phenolate)

zinc bis(2-(cyclohexyliminomethyl)phenolate) (PubChem CID 139067866) has the molecular formula C26H32N2O2Zn and a molecular weight of 469.94 g/mol. Its IUPAC name is zinc bis(2-(cyclohexyliminomethyl)phenolate).

Molecular Properties

Compound Namezinc bis(2-(cyclohexyliminomethyl)phenolate)
PubChem CID139067866
Molecular FormulaC26H32N2O2Zn
Molecular Weight469.94 g/mol
Exact Mass468.18
IUPAC Namezinc bis(2-(cyclohexyliminomethyl)phenolate)
SMILES[O-]c1ccccc1/C=N/C1CCCCC1.[O-]c1ccccc1/C=N/C1CCCCC1.[Zn+2]
InChIInChI=1S/2C13H17NO.Zn/c2*15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h2*4-6,9-10,12,15H,1-3,7-8H2;/q;;+2/p-2/b2*14-10+;
InChIKeyWQTXRACRMMWDFJ-XGNDVENUSA-L
XLogP5.02
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of zinc bis(2-(cyclohexyliminomethyl)phenolate)?
The IUPAC name of zinc bis(2-(cyclohexyliminomethyl)phenolate) (CID 139067866) is zinc bis(2-(cyclohexyliminomethyl)phenolate).
What is the SMILES notation for zinc bis(2-(cyclohexyliminomethyl)phenolate)?
The canonical SMILES for zinc bis(2-(cyclohexyliminomethyl)phenolate) is [O-]c1ccccc1/C=N/C1CCCCC1.[O-]c1ccccc1/C=N/C1CCCCC1.[Zn+2].
What is the InChIKey of zinc bis(2-(cyclohexyliminomethyl)phenolate)?
The InChIKey is WQTXRACRMMWDFJ-XGNDVENUSA-L. The full InChI is InChI=1S/2C13H17NO.Zn/c2*15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;/h2*4-6,9-10,12,15H,1-3,7-8H2;/q;;+2/p-2/b2*14-10+;.
What are the key properties of zinc bis(2-(cyclohexyliminomethyl)phenolate)?
zinc bis(2-(cyclohexyliminomethyl)phenolate) has a molecular weight of 469.94 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-(cyclohexyliminomethyl)phenolate) is sourced from PubChem (CID 139067866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).