4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene

C22H14 — CID 173472168

IUPAC4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
SMILESC#Cc1ccc(C#Cc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C22H14/c1-2-18-13-15-21(16-14-19-9-5-3-6-10-19)22(17-18)20-11-7-4-8-12-20/h1,3-13,15,17H
InChIKeyXXGNDWSEZVIZJF-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.73
Rot. Bonds1

About 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene

4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene (PubChem CID 173472168) has the molecular formula C22H14 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
PubChem CID173472168
Molecular FormulaC22H14
Molecular Weight278.35 g/mol
Exact Mass278.11
IUPAC Name4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
SMILESC#Cc1ccc(C#Cc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C22H14/c1-2-18-13-15-21(16-14-19-9-5-3-6-10-19)22(17-18)20-11-7-4-8-12-20/h1,3-13,15,17H
InChIKeyXXGNDWSEZVIZJF-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.73
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 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene?
The IUPAC name of 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene (CID 173472168) is 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene.
What is the SMILES notation for 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene?
The canonical SMILES for 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene is C#Cc1ccc(C#Cc2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene?
The InChIKey is XXGNDWSEZVIZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14/c1-2-18-13-15-21(16-14-19-9-5-3-6-10-19)22(17-18)20-11-7-4-8-12-20/h1,3-13,15,17H.
What are the key properties of 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene?
4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene has a molecular weight of 278.35 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene is sourced from PubChem (CID 173472168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).