1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene

C26H18 — CID 59475328

IUPAC1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
SMILESC(#Cc1cccc(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H18/c1-3-9-23(10-4-1)25-18-16-21(17-19-25)14-15-22-8-7-13-26(20-22)24-11-5-2-6-12-24/h1-13,16-20H
InChIKeyFZKODGYTSWODNB-UHFFFAOYSA-N
MW330.43 g/mol
LogP6.42
Rot. Bonds2

About 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene

1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene (PubChem CID 59475328) has the molecular formula C26H18 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
PubChem CID59475328
Molecular FormulaC26H18
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
SMILESC(#Cc1cccc(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H18/c1-3-9-23(10-4-1)25-18-16-21(17-19-25)14-15-22-8-7-13-26(20-22)24-11-5-2-6-12-24/h1-13,16-20H
InChIKeyFZKODGYTSWODNB-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene?
The IUPAC name of 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene (CID 59475328) is 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene?
The canonical SMILES for 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene is C(#Cc1cccc(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene?
The InChIKey is FZKODGYTSWODNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18/c1-3-9-23(10-4-1)25-18-16-21(17-19-25)14-15-22-8-7-13-26(20-22)24-11-5-2-6-12-24/h1-13,16-20H.
What are the key properties of 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene?
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene has a molecular weight of 330.43 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene is sourced from PubChem (CID 59475328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).