2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene

C24H22 — CID 53349239

IUPAC2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(C#Cc2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C24H22/c1-18-16-19(2)24(20(3)17-18)23(22-12-8-5-9-13-22)15-14-21-10-6-4-7-11-21/h4-13,16-17,23H,1-3H3
InChIKeyLJZCSPMCBQXTME-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.80
Rot. Bonds2

About 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene

2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene (PubChem CID 53349239) has the molecular formula C24H22 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene
PubChem CID53349239
Molecular FormulaC24H22
Molecular Weight310.44 g/mol
Exact Mass310.17
IUPAC Name2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(C#Cc2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C24H22/c1-18-16-19(2)24(20(3)17-18)23(22-12-8-5-9-13-22)15-14-21-10-6-4-7-11-21/h4-13,16-17,23H,1-3H3
InChIKeyLJZCSPMCBQXTME-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.80
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

1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
CID 102164234
(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol
CID 2716465
9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole
CID 102430010
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
2-[(1S)-2-hydroxy-1-phenylethyl]-3,5-dimethylphenol
CID 23628862
N,2,4,6-tetramethyl-N-(2-phenylethynyl)aniline
CID 177415515
N-[(1R)-1-(3-methylphenyl)-3-phenylprop-2-ynyl]aniline
CID 102188659
(2S,3R)-3-hydroxy-3-phenyl-2-(2,4,6-trimethylphenyl)propanenitrile
CID 102509544
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
2-phenyl-2-(2,4,6-trimethylphenyl)acetate
CID 78425392
5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde
CID 86256397

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene (CID 53349239) is 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(C(C#Cc2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene?
The InChIKey is LJZCSPMCBQXTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22/c1-18-16-19(2)24(20(3)17-18)23(22-12-8-5-9-13-22)15-14-21-10-6-4-7-11-21/h4-13,16-17,23H,1-3H3.
What are the key properties of 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene?
2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene has a molecular weight of 310.44 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 53349239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).