4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene

C28H17F — CID 167529964

IUPAC4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene
SMILESFc1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C28H17F/c29-27-20-19-23(16-15-22-9-3-1-4-10-22)26(21-27)18-17-25-13-7-8-14-28(25)24-11-5-2-6-12-24/h1-14,19-21H
InChIKeyXKHSVIURBWTLKM-UHFFFAOYSA-N
MW372.44 g/mol
LogP6.29
Rot. Bonds1

About 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene

4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene (PubChem CID 167529964) has the molecular formula C28H17F and a molecular weight of 372.44 g/mol. Its IUPAC name is 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene
PubChem CID167529964
Molecular FormulaC28H17F
Molecular Weight372.44 g/mol
Exact Mass372.13
IUPAC Name4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene
SMILESFc1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C28H17F/c29-27-20-19-23(16-15-22-9-3-1-4-10-22)26(21-27)18-17-25-13-7-8-14-28(25)24-11-5-2-6-12-24/h1-14,19-21H
InChIKeyXKHSVIURBWTLKM-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 56.29
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-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene?
The IUPAC name of 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene (CID 167529964) is 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene.
What is the SMILES notation for 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene?
The canonical SMILES for 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene is Fc1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2-c2ccccc2)c1.
What is the InChIKey of 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene?
The InChIKey is XKHSVIURBWTLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F/c29-27-20-19-23(16-15-22-9-3-1-4-10-22)26(21-27)18-17-25-13-7-8-14-28(25)24-11-5-2-6-12-24/h1-14,19-21H.
What are the key properties of 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene?
4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene has a molecular weight of 372.44 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(2-phenylethynyl)-2-[2-(2-phenylphenyl)ethynyl]benzene is sourced from PubChem (CID 167529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).