3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole

C12H15NSe2 — CID 71346981

IUPAC3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole
SMILESCC(C)(C)C1N=C(c2ccccc2)[Se][Se]1
InChIInChI=1S/C12H15NSe2/c1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9/h4-8,11H,1-3H3
InChIKeyFRWUUXMVKSMHFD-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.14
Rot. Bonds1

About 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole

3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole (PubChem CID 71346981) has the molecular formula C12H15NSe2 and a molecular weight of 331.18 g/mol. Its IUPAC name is 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole.

Molecular Properties

Compound Name3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole
PubChem CID71346981
Molecular FormulaC12H15NSe2
Molecular Weight331.18 g/mol
Exact Mass332.95
IUPAC Name3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole
SMILESCC(C)(C)C1N=C(c2ccccc2)[Se][Se]1
InChIInChI=1S/C12H15NSe2/c1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9/h4-8,11H,1-3H3
InChIKeyFRWUUXMVKSMHFD-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole?
The IUPAC name of 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole (CID 71346981) is 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole.
What is the SMILES notation for 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole?
The canonical SMILES for 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole is CC(C)(C)C1N=C(c2ccccc2)[Se][Se]1.
What is the InChIKey of 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole?
The InChIKey is FRWUUXMVKSMHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NSe2/c1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9/h4-8,11H,1-3H3.
What are the key properties of 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole?
3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole has a molecular weight of 331.18 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-phenyl-3H-1,2,4-diselenazole is sourced from PubChem (CID 71346981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).