1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene

C29H20 — CID 159007625

IUPAC1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
SMILESC(#Cc1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H20/c1-3-7-24(8-4-1)11-12-25-13-15-26(16-14-25)17-18-27-19-21-29(22-20-27)23-28-9-5-2-6-10-28/h1-10,13-16,19-22H,23H2
InChIKeySUKOOXQXKWDGQS-UHFFFAOYSA-N
MW368.48 g/mol
LogP6.08
Rot. Bonds2

About 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene

1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene (PubChem CID 159007625) has the molecular formula C29H20 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
PubChem CID159007625
Molecular FormulaC29H20
Molecular Weight368.48 g/mol
Exact Mass368.16
IUPAC Name1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
SMILESC(#Cc1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H20/c1-3-7-24(8-4-1)11-12-25-13-15-26(16-14-25)17-18-27-19-21-29(22-20-27)23-28-9-5-2-6-10-28/h1-10,13-16,19-22H,23H2
InChIKeySUKOOXQXKWDGQS-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]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-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene (CID 159007625) is 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene is C(#Cc1ccc(C#Cc2ccc(Cc3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
The InChIKey is SUKOOXQXKWDGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20/c1-3-7-24(8-4-1)11-12-25-13-15-26(16-14-25)17-18-27-19-21-29(22-20-27)23-28-9-5-2-6-10-28/h1-10,13-16,19-22H,23H2.
What are the key properties of 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene has a molecular weight of 368.48 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 159007625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).