4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine

C26H16N2 — CID 53343119

IUPAC4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine
SMILESC(#Cc1cccc(-c2cccc(C#Cc3ccncc3)c2)c1)c1ccncc1
InChIInChI=1S/C26H16N2/c1-3-23(9-7-21-11-15-27-16-12-21)19-25(5-1)26-6-2-4-24(20-26)10-8-22-13-17-28-18-14-22/h1-6,11-20H
InChIKeyOLWKTFBFEJPFCM-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.94
Rot. Bonds1

About 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine

4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine (PubChem CID 53343119) has the molecular formula C26H16N2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine
PubChem CID53343119
Molecular FormulaC26H16N2
Molecular Weight356.43 g/mol
Exact Mass356.13
IUPAC Name4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine
SMILESC(#Cc1cccc(-c2cccc(C#Cc3ccncc3)c2)c1)c1ccncc1
InChIInChI=1S/C26H16N2/c1-3-23(9-7-21-11-15-27-16-12-21)19-25(5-1)26-6-2-4-24(20-26)10-8-22-13-17-28-18-14-22/h1-6,11-20H
InChIKeyOLWKTFBFEJPFCM-UHFFFAOYSA-N
XLogP4.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.94
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 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine?
The IUPAC name of 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine (CID 53343119) is 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine is C(#Cc1cccc(-c2cccc(C#Cc3ccncc3)c2)c1)c1ccncc1.
What is the InChIKey of 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine?
The InChIKey is OLWKTFBFEJPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2/c1-3-23(9-7-21-11-15-27-16-12-21)19-25(5-1)26-6-2-4-24(20-26)10-8-22-13-17-28-18-14-22/h1-6,11-20H.
What are the key properties of 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine?
4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine has a molecular weight of 356.43 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine is sourced from PubChem (CID 53343119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).