6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one

C26H20O — CID 11163873

IUPAC6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
SMILESO=C(CCCC#Cc1ccccc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C26H20O/c27-26(19-9-3-8-14-22-12-4-1-5-13-22)25-18-11-10-17-24(25)21-20-23-15-6-2-7-16-23/h1-2,4-7,10-13,15-18H,3,9,19H2
InChIKeyTZXQPGSOVZQMJT-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.49
Rot. Bonds4

About 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one

6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one (PubChem CID 11163873) has the molecular formula C26H20O and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one.

Molecular Properties

Compound Name6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
PubChem CID11163873
Molecular FormulaC26H20O
Molecular Weight348.44 g/mol
Exact Mass348.15
IUPAC Name6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
SMILESO=C(CCCC#Cc1ccccc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C26H20O/c27-26(19-9-3-8-14-22-12-4-1-5-13-22)25-18-11-10-17-24(25)21-20-23-15-6-2-7-16-23/h1-2,4-7,10-13,15-18H,3,9,19H2
InChIKeyTZXQPGSOVZQMJT-UHFFFAOYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one?
The IUPAC name of 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one (CID 11163873) is 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one.
What is the SMILES notation for 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one?
The canonical SMILES for 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one is O=C(CCCC#Cc1ccccc1)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one?
The InChIKey is TZXQPGSOVZQMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O/c27-26(19-9-3-8-14-22-12-4-1-5-13-22)25-18-11-10-17-24(25)21-20-23-15-6-2-7-16-23/h1-2,4-7,10-13,15-18H,3,9,19H2.
What are the key properties of 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one?
6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one has a molecular weight of 348.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one is sourced from PubChem (CID 11163873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).