4,6-diphenylhex-5-yn-2-one

C18H16O — CID 52915710

IUPAC4,6-diphenylhex-5-yn-2-one
SMILESCC(=O)CC(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O/c1-15(19)14-18(17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h2-11,18H,14H2,1H3
InChIKeyIEMUZIUBFITWTI-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.80
Rot. Bonds3

About 4,6-diphenylhex-5-yn-2-one

4,6-diphenylhex-5-yn-2-one (PubChem CID 52915710) has the molecular formula C18H16O and a molecular weight of 248.32 g/mol. Its IUPAC name is 4,6-diphenylhex-5-yn-2-one.

Molecular Properties

Compound Name4,6-diphenylhex-5-yn-2-one
PubChem CID52915710
Molecular FormulaC18H16O
Molecular Weight248.32 g/mol
Exact Mass248.12
IUPAC Name4,6-diphenylhex-5-yn-2-one
SMILESCC(=O)CC(C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O/c1-15(19)14-18(17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h2-11,18H,14H2,1H3
InChIKeyIEMUZIUBFITWTI-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,6-diphenylhex-5-yn-2-one?
The IUPAC name of 4,6-diphenylhex-5-yn-2-one (CID 52915710) is 4,6-diphenylhex-5-yn-2-one.
What is the SMILES notation for 4,6-diphenylhex-5-yn-2-one?
The canonical SMILES for 4,6-diphenylhex-5-yn-2-one is CC(=O)CC(C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4,6-diphenylhex-5-yn-2-one?
The InChIKey is IEMUZIUBFITWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O/c1-15(19)14-18(17-10-6-3-7-11-17)13-12-16-8-4-2-5-9-16/h2-11,18H,14H2,1H3.
What are the key properties of 4,6-diphenylhex-5-yn-2-one?
4,6-diphenylhex-5-yn-2-one has a molecular weight of 248.32 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenylhex-5-yn-2-one is sourced from PubChem (CID 52915710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).