2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine

C16H19N — CID 171436743

IUPAC2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine
SMILES[2H]c1nc(-c2cccc(C(C)(C)C)c2)c([2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C16H19N/c1-12-8-9-15(17-11-12)13-6-5-7-14(10-13)16(2,3)4/h5-11H,1-4H3/i1D3,8D,9D,11D
InChIKeyTZQZBXZAWXJZFS-BBCHDHLBSA-N
MW231.37 g/mol
LogP4.35
Rot. Bonds2

About 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine

2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine (PubChem CID 171436743) has the molecular formula C16H19N and a molecular weight of 231.37 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine
PubChem CID171436743
Molecular FormulaC16H19N
Molecular Weight231.37 g/mol
Exact Mass231.19
IUPAC Name2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine
SMILES[2H]c1nc(-c2cccc(C(C)(C)C)c2)c([2H])c([2H])c1C([2H])([2H])[2H]
InChIInChI=1S/C16H19N/c1-12-8-9-15(17-11-12)13-6-5-7-14(10-13)16(2,3)4/h5-11H,1-4H3/i1D3,8D,9D,11D
InChIKeyTZQZBXZAWXJZFS-BBCHDHLBSA-N
XLogP4.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine (CID 171436743) is 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine is [2H]c1nc(-c2cccc(C(C)(C)C)c2)c([2H])c([2H])c1C([2H])([2H])[2H].
What is the InChIKey of 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine?
The InChIKey is TZQZBXZAWXJZFS-BBCHDHLBSA-N. The full InChI is InChI=1S/C16H19N/c1-12-8-9-15(17-11-12)13-6-5-7-14(10-13)16(2,3)4/h5-11H,1-4H3/i1D3,8D,9D,11D.
What are the key properties of 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine?
2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine has a molecular weight of 231.37 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-3,4,6-trideuterio-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 171436743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).