2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine

C17H25NOSe — CID 14595834

IUPAC2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine
SMILESCC(C)(C)C1N=C(c2ccccc2)[Se]C(C(C)(C)C)O1
InChIInChI=1S/C17H25NOSe/c1-16(2,3)14-18-13(12-10-8-7-9-11-12)20-15(19-14)17(4,5)6/h7-11,14-15H,1-6H3
InChIKeyXTJMBKRBJPECES-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.91
Rot. Bonds1

About 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine

2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine (PubChem CID 14595834) has the molecular formula C17H25NOSe and a molecular weight of 338.35 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine.

Molecular Properties

Compound Name2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine
PubChem CID14595834
Molecular FormulaC17H25NOSe
Molecular Weight338.35 g/mol
Exact Mass339.11
IUPAC Name2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine
SMILESCC(C)(C)C1N=C(c2ccccc2)[Se]C(C(C)(C)C)O1
InChIInChI=1S/C17H25NOSe/c1-16(2,3)14-18-13(12-10-8-7-9-11-12)20-15(19-14)17(4,5)6/h7-11,14-15H,1-6H3
InChIKeyXTJMBKRBJPECES-UHFFFAOYSA-N
XLogP3.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine?
The IUPAC name of 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine (CID 14595834) is 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine.
What is the SMILES notation for 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine?
The canonical SMILES for 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine is CC(C)(C)C1N=C(c2ccccc2)[Se]C(C(C)(C)C)O1.
What is the InChIKey of 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine?
The InChIKey is XTJMBKRBJPECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOSe/c1-16(2,3)14-18-13(12-10-8-7-9-11-12)20-15(19-14)17(4,5)6/h7-11,14-15H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine?
2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine has a molecular weight of 338.35 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-phenyl-6H-1,3,5-oxaselenazine is sourced from PubChem (CID 14595834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).