2,4-diphenylbut-3-yn-2-ylbenzene

C22H18 — CID 13072781

IUPAC2,4-diphenylbut-3-yn-2-ylbenzene
SMILESCC(C#Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18/c1-22(20-13-7-3-8-14-20,21-15-9-4-10-16-21)18-17-19-11-5-2-6-12-19/h2-16H,1H3
InChIKeyCFAFPOCYLZNLPW-UHFFFAOYSA-N
MW282.39 g/mol
LogP5.04
Rot. Bonds2

About 2,4-diphenylbut-3-yn-2-ylbenzene

2,4-diphenylbut-3-yn-2-ylbenzene (PubChem CID 13072781) has the molecular formula C22H18 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2,4-diphenylbut-3-yn-2-ylbenzene.

Molecular Properties

Compound Name2,4-diphenylbut-3-yn-2-ylbenzene
PubChem CID13072781
Molecular FormulaC22H18
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Name2,4-diphenylbut-3-yn-2-ylbenzene
SMILESCC(C#Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18/c1-22(20-13-7-3-8-14-20,21-15-9-4-10-16-21)18-17-19-11-5-2-6-12-19/h2-16H,1H3
InChIKeyCFAFPOCYLZNLPW-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
(2S)-2-ethyl-2,4-diphenylbut-3-yn-1-ol
CID 163297469
3,3-dimethoxybut-1-ynylbenzene
CID 14492597
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid
CID 102106699
5-chloro-3-(2,4-diphenylbut-3-yn-2-yl)-1H-indole
CID 70677559
(3S)-1,3-diphenylpent-1-yn-3-ol
CID 95185650
(3-ethyl-1-phenylpenta-1,4-diyn-3-yl)benzene
CID 91281470
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
4-fluoro-1,3-diphenylpent-1-yn-3-ol
CID 132850440
N-[(2S)-2-ethyl-2,4-diphenylbut-3-ynyl]aniline
CID 163297447

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenylbut-3-yn-2-ylbenzene?
The IUPAC name of 2,4-diphenylbut-3-yn-2-ylbenzene (CID 13072781) is 2,4-diphenylbut-3-yn-2-ylbenzene.
What is the SMILES notation for 2,4-diphenylbut-3-yn-2-ylbenzene?
The canonical SMILES for 2,4-diphenylbut-3-yn-2-ylbenzene is CC(C#Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,4-diphenylbut-3-yn-2-ylbenzene?
The InChIKey is CFAFPOCYLZNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18/c1-22(20-13-7-3-8-14-20,21-15-9-4-10-16-21)18-17-19-11-5-2-6-12-19/h2-16H,1H3.
What are the key properties of 2,4-diphenylbut-3-yn-2-ylbenzene?
2,4-diphenylbut-3-yn-2-ylbenzene has a molecular weight of 282.39 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenylbut-3-yn-2-ylbenzene is sourced from PubChem (CID 13072781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).