zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)

C22H24N2O2Se4Zn — CID 139077215

IUPACzinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)
SMILES[O-]c1c([SeH])cc([SeH])cc1/C=N/C1CCC1.[O-]c1c([SeH])cc([SeH])cc1/C=N/C1CCC1.[Zn+2]
InChIInChI=1S/2C11H13NOSe2.Zn/c2*13-11-7(4-9(14)5-10(11)15)6-12-8-2-1-3-8;/h2*4-6,8,13-15H,1-3H2;/q;;+2/p-2/b2*12-6+;
InChIKeyLHOUSJBFYKEQMM-FWWOJAOHSA-L
MW729.68 g/mol
LogP-2.43
Rot. Bonds4

About zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)

zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate) (PubChem CID 139077215) has the molecular formula C22H24N2O2Se4Zn and a molecular weight of 729.68 g/mol. Its IUPAC name is zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate).

Molecular Properties

Compound Namezinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)
PubChem CID139077215
Molecular FormulaC22H24N2O2Se4Zn
Molecular Weight729.68 g/mol
Exact Mass731.78
IUPAC Namezinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)
SMILES[O-]c1c([SeH])cc([SeH])cc1/C=N/C1CCC1.[O-]c1c([SeH])cc([SeH])cc1/C=N/C1CCC1.[Zn+2]
InChIInChI=1S/2C11H13NOSe2.Zn/c2*13-11-7(4-9(14)5-10(11)15)6-12-8-2-1-3-8;/h2*4-6,8,13-15H,1-3H2;/q;;+2/p-2/b2*12-6+;
InChIKeyLHOUSJBFYKEQMM-FWWOJAOHSA-L
XLogP-2.43
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.68
LogP ≤ 5-2.43
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-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)?
The IUPAC name of zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate) (CID 139077215) is zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate).
What is the SMILES notation for zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)?
The canonical SMILES for zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate) is [O-]c1c([SeH])cc([SeH])cc1/C=N/C1CCC1.[O-]c1c([SeH])cc([SeH])cc1/C=N/C1CCC1.[Zn+2].
What is the InChIKey of zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)?
The InChIKey is LHOUSJBFYKEQMM-FWWOJAOHSA-L. The full InChI is InChI=1S/2C11H13NOSe2.Zn/c2*13-11-7(4-9(14)5-10(11)15)6-12-8-2-1-3-8;/h2*4-6,8,13-15H,1-3H2;/q;;+2/p-2/b2*12-6+;.
What are the key properties of zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate)?
zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate) has a molecular weight of 729.68 g/mol, XLogP of -2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-(cyclobutyliminomethyl)-4,6-bis(selanyl)phenolate) is sourced from PubChem (CID 139077215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).