2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile

C19H17N — CID 156693057

IUPAC2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
SMILESCC(C)(C)c1ccc(C#Cc2ccccc2C#N)cc1
InChIInChI=1S/C19H17N/c1-19(2,3)18-12-9-15(10-13-18)8-11-16-6-4-5-7-17(16)14-20/h4-7,9-10,12-13H,1-3H3
InChIKeyAZSRHHTZMNXJPM-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.26
Rot. Bonds

About 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile

2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile (PubChem CID 156693057) has the molecular formula C19H17N and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
PubChem CID156693057
Molecular FormulaC19H17N
Molecular Weight259.35 g/mol
Exact Mass259.14
IUPAC Name2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
SMILESCC(C)(C)c1ccc(C#Cc2ccccc2C#N)cc1
InChIInChI=1S/C19H17N/c1-19(2,3)18-12-9-15(10-13-18)8-11-16-6-4-5-7-17(16)14-20/h4-7,9-10,12-13H,1-3H3
InChIKeyAZSRHHTZMNXJPM-UHFFFAOYSA-N
XLogP4.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile (CID 156693057) is 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile is CC(C)(C)c1ccc(C#Cc2ccccc2C#N)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile?
The InChIKey is AZSRHHTZMNXJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N/c1-19(2,3)18-12-9-15(10-13-18)8-11-16-6-4-5-7-17(16)14-20/h4-7,9-10,12-13H,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile?
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 156693057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).