1,4-bis(2-phenylethynyl)benzene

C22H14 — CID 624226

IUPAC1,4-bis(2-phenylethynyl)benzene
SMILESC(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H
InChIKeyFPVSTPLZJLYNMB-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.49
Rot. Bonds

About 1,4-bis(2-phenylethynyl)benzene

1,4-bis(2-phenylethynyl)benzene (PubChem CID 624226) has the molecular formula C22H14 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1,4-bis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,4-bis(2-phenylethynyl)benzene
PubChem CID624226
Molecular FormulaC22H14
Molecular Weight278.35 g/mol
Exact Mass278.11
IUPAC Name1,4-bis(2-phenylethynyl)benzene
SMILESC(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H
InChIKeyFPVSTPLZJLYNMB-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-bis(2-phenylethynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-phenylethynyl)benzene?
The IUPAC name of 1,4-bis(2-phenylethynyl)benzene (CID 624226) is 1,4-bis(2-phenylethynyl)benzene.
What is the SMILES notation for 1,4-bis(2-phenylethynyl)benzene?
The canonical SMILES for 1,4-bis(2-phenylethynyl)benzene is C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1,4-bis(2-phenylethynyl)benzene?
The InChIKey is FPVSTPLZJLYNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H.
What are the key properties of 1,4-bis(2-phenylethynyl)benzene?
1,4-bis(2-phenylethynyl)benzene has a molecular weight of 278.35 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-phenylethynyl)benzene is sourced from PubChem (CID 624226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).