2-phenylethynylbenzene

C14H10 — CID 10390

IUPAC2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChIKeyJRXXLCKWQFKACW-UHFFFAOYSA-N
MW178.23 g/mol
LogP3.09
Rot. Bonds

About 2-phenylethynylbenzene

2-phenylethynylbenzene (PubChem CID 10390) has the molecular formula C14H10 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-phenylethynylbenzene.

Molecular Properties

Compound Name2-phenylethynylbenzene
PubChem CID10390
Molecular FormulaC14H10
Molecular Weight178.23 g/mol
Exact Mass178.08
IUPAC Name2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChIKeyJRXXLCKWQFKACW-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
P-Xylene
CID 7809
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161
Propylbenzene
CID 7668
Dibenzyl Disulfide
CID 9012
trans-Stilbene
CID 638088
4-Methylbiphenyl
CID 12566

Frequently Asked Questions

What is the IUPAC name of 2-phenylethynylbenzene?
The IUPAC name of 2-phenylethynylbenzene (CID 10390) is 2-phenylethynylbenzene.
What is the SMILES notation for 2-phenylethynylbenzene?
The canonical SMILES for 2-phenylethynylbenzene is C(#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylethynylbenzene?
The InChIKey is JRXXLCKWQFKACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H.
What are the key properties of 2-phenylethynylbenzene?
2-phenylethynylbenzene has a molecular weight of 178.23 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethynylbenzene is sourced from PubChem (CID 10390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).