1-ethynyl-3-phenylbenzene

C14H10 — CID 12788026

IUPAC1-ethynyl-3-phenylbenzene
SMILESC#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H10/c1-2-12-7-6-10-14(11-12)13-8-4-3-5-9-13/h1,3-11H
InChIKeyPIARMLHJPVJQKG-UHFFFAOYSA-N
MW178.23 g/mol
LogP3.33
Rot. Bonds1

About 1-ethynyl-3-phenylbenzene

1-ethynyl-3-phenylbenzene (PubChem CID 12788026) has the molecular formula C14H10 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-ethynyl-3-phenylbenzene.

Molecular Properties

Compound Name1-ethynyl-3-phenylbenzene
PubChem CID12788026
Molecular FormulaC14H10
Molecular Weight178.23 g/mol
Exact Mass178.08
IUPAC Name1-ethynyl-3-phenylbenzene
SMILESC#Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H10/c1-2-12-7-6-10-14(11-12)13-8-4-3-5-9-13/h1,3-11H
InChIKeyPIARMLHJPVJQKG-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 53.33
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-ethynyl-3-phenylbenzene?
The IUPAC name of 1-ethynyl-3-phenylbenzene (CID 12788026) is 1-ethynyl-3-phenylbenzene.
What is the SMILES notation for 1-ethynyl-3-phenylbenzene?
The canonical SMILES for 1-ethynyl-3-phenylbenzene is C#Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-ethynyl-3-phenylbenzene?
The InChIKey is PIARMLHJPVJQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10/c1-2-12-7-6-10-14(11-12)13-8-4-3-5-9-13/h1,3-11H.
What are the key properties of 1-ethynyl-3-phenylbenzene?
1-ethynyl-3-phenylbenzene has a molecular weight of 178.23 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-phenylbenzene is sourced from PubChem (CID 12788026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).