2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile

C20H12N2 — CID 44573867

IUPAC2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile
SMILESN#Cc1cc(C#Cc2ccccn2)ccc1-c1ccccc1
InChIInChI=1S/C20H12N2/c21-15-18-14-16(9-11-19-8-4-5-13-22-19)10-12-20(18)17-6-2-1-3-7-17/h1-8,10,12-14H
InChIKeyBJGTVGVUQUXNMZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.02
Rot. Bonds1

About 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile

2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile (PubChem CID 44573867) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile.

Molecular Properties

Compound Name2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile
PubChem CID44573867
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile
SMILESN#Cc1cc(C#Cc2ccccn2)ccc1-c1ccccc1
InChIInChI=1S/C20H12N2/c21-15-18-14-16(9-11-19-8-4-5-13-22-19)10-12-20(18)17-6-2-1-3-7-17/h1-8,10,12-14H
InChIKeyBJGTVGVUQUXNMZ-UHFFFAOYSA-N
XLogP4.02
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile?
The IUPAC name of 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile (CID 44573867) is 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile.
What is the SMILES notation for 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile?
The canonical SMILES for 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile is N#Cc1cc(C#Cc2ccccn2)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile?
The InChIKey is BJGTVGVUQUXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2/c21-15-18-14-16(9-11-19-8-4-5-13-22-19)10-12-20(18)17-6-2-1-3-7-17/h1-8,10,12-14H.
What are the key properties of 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile?
2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile is sourced from PubChem (CID 44573867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).