1,2,3-triphenylhexane-1,5-dione

C24H22O2 — CID 538859

IUPAC1,2,3-triphenylhexane-1,5-dione
SMILESCC(=O)CC(c1ccccc1)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22O2/c1-18(25)17-22(19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)24(26)21-15-9-4-10-16-21/h2-16,22-23H,17H2,1H3
InChIKeyZDFUVSBUEKPHLC-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.42
Rot. Bonds7

About 1,2,3-triphenylhexane-1,5-dione

1,2,3-triphenylhexane-1,5-dione (PubChem CID 538859) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1,2,3-triphenylhexane-1,5-dione.

Molecular Properties

Compound Name1,2,3-triphenylhexane-1,5-dione
PubChem CID538859
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name1,2,3-triphenylhexane-1,5-dione
SMILESCC(=O)CC(c1ccccc1)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22O2/c1-18(25)17-22(19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)24(26)21-15-9-4-10-16-21/h2-16,22-23H,17H2,1H3
InChIKeyZDFUVSBUEKPHLC-UHFFFAOYSA-N
XLogP5.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227
1,2-diphenylpentane-1,4-dione
CID 13184730
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(2R,3R)-1-(4-methylphenyl)-2,3-diphenylpentane-1,4-dione
CID 131847928
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
4-phenyl-4-phosphanylbutan-2-one
CID 175348302

Frequently Asked Questions

What is the IUPAC name of 1,2,3-triphenylhexane-1,5-dione?
The IUPAC name of 1,2,3-triphenylhexane-1,5-dione (CID 538859) is 1,2,3-triphenylhexane-1,5-dione.
What is the SMILES notation for 1,2,3-triphenylhexane-1,5-dione?
The canonical SMILES for 1,2,3-triphenylhexane-1,5-dione is CC(=O)CC(c1ccccc1)C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2,3-triphenylhexane-1,5-dione?
The InChIKey is ZDFUVSBUEKPHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-18(25)17-22(19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)24(26)21-15-9-4-10-16-21/h2-16,22-23H,17H2,1H3.
What are the key properties of 1,2,3-triphenylhexane-1,5-dione?
1,2,3-triphenylhexane-1,5-dione has a molecular weight of 342.44 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triphenylhexane-1,5-dione is sourced from PubChem (CID 538859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).