2-tert-butyl-3,5-bis(phenylselanyl)pyridine

C21H21NSe2 — CID 10837045

IUPAC2-tert-butyl-3,5-bis(phenylselanyl)pyridine
SMILESCC(C)(C)c1ncc([Se]c2ccccc2)cc1[Se]c1ccccc1
InChIInChI=1S/C21H21NSe2/c1-21(2,3)20-19(24-17-12-8-5-9-13-17)14-18(15-22-20)23-16-10-6-4-7-11-16/h4-15H,1-3H3
InChIKeyIZGCVKHGGFVNLW-UHFFFAOYSA-N
MW445.33 g/mol
LogP1.69
Rot. Bonds4

About 2-tert-butyl-3,5-bis(phenylselanyl)pyridine

2-tert-butyl-3,5-bis(phenylselanyl)pyridine (PubChem CID 10837045) has the molecular formula C21H21NSe2 and a molecular weight of 445.33 g/mol. Its IUPAC name is 2-tert-butyl-3,5-bis(phenylselanyl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-3,5-bis(phenylselanyl)pyridine
PubChem CID10837045
Molecular FormulaC21H21NSe2
Molecular Weight445.33 g/mol
Exact Mass447.00
IUPAC Name2-tert-butyl-3,5-bis(phenylselanyl)pyridine
SMILESCC(C)(C)c1ncc([Se]c2ccccc2)cc1[Se]c1ccccc1
InChIInChI=1S/C21H21NSe2/c1-21(2,3)20-19(24-17-12-8-5-9-13-17)14-18(15-22-20)23-16-10-6-4-7-11-16/h4-15H,1-3H3
InChIKeyIZGCVKHGGFVNLW-UHFFFAOYSA-N
XLogP1.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 51.69
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 2-tert-butyl-3,5-bis(phenylselanyl)pyridine?
The IUPAC name of 2-tert-butyl-3,5-bis(phenylselanyl)pyridine (CID 10837045) is 2-tert-butyl-3,5-bis(phenylselanyl)pyridine.
What is the SMILES notation for 2-tert-butyl-3,5-bis(phenylselanyl)pyridine?
The canonical SMILES for 2-tert-butyl-3,5-bis(phenylselanyl)pyridine is CC(C)(C)c1ncc([Se]c2ccccc2)cc1[Se]c1ccccc1.
What is the InChIKey of 2-tert-butyl-3,5-bis(phenylselanyl)pyridine?
The InChIKey is IZGCVKHGGFVNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NSe2/c1-21(2,3)20-19(24-17-12-8-5-9-13-17)14-18(15-22-20)23-16-10-6-4-7-11-16/h4-15H,1-3H3.
What are the key properties of 2-tert-butyl-3,5-bis(phenylselanyl)pyridine?
2-tert-butyl-3,5-bis(phenylselanyl)pyridine has a molecular weight of 445.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,5-bis(phenylselanyl)pyridine is sourced from PubChem (CID 10837045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).