2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine

C15H17N — CID 176583978

IUPAC2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine
SMILES[2H]c1ccc(-c2ccc([2H])c(C(C)(C)C)c2)nc1
InChIInChI=1S/C15H17N/c1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14/h4-11H,1-3H3/i5D,8D
InChIKeyZFUHNOCBMAPCPI-VBCVTXNDSA-N
MW213.32 g/mol
LogP4.05
Rot. Bonds1

About 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine

2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine (PubChem CID 176583978) has the molecular formula C15H17N and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine.

Molecular Properties

Compound Name2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine
PubChem CID176583978
Molecular FormulaC15H17N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine
SMILES[2H]c1ccc(-c2ccc([2H])c(C(C)(C)C)c2)nc1
InChIInChI=1S/C15H17N/c1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14/h4-11H,1-3H3/i5D,8D
InChIKeyZFUHNOCBMAPCPI-VBCVTXNDSA-N
XLogP4.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine?
The IUPAC name of 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine (CID 176583978) is 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine.
What is the SMILES notation for 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine?
The canonical SMILES for 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine is [2H]c1ccc(-c2ccc([2H])c(C(C)(C)C)c2)nc1.
What is the InChIKey of 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine?
The InChIKey is ZFUHNOCBMAPCPI-VBCVTXNDSA-N. The full InChI is InChI=1S/C15H17N/c1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14/h4-11H,1-3H3/i5D,8D.
What are the key properties of 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine?
2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine has a molecular weight of 213.32 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-deuteriophenyl)-5-deuteriopyridine is sourced from PubChem (CID 176583978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).