4,4',4''-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(ethyne-2,1-diyl))tribenzoic acid
Basic information
- CAS
1133384-24-3- Standard SMILES
Cc1c(C#Cc2ccc(C(=O)O)cc2)c(C)c(C#Cc2ccc(C(=O)O)cc2)c(C)c1C#Cc1ccc(C(=O)O)cc1- InChIKey
BDMGBOOFEULYNE-UHFFFAOYSA-N- Molecular formula
- C36H24O6
- Average molar mass
- 552.6 g/mol
Names & identifiers
- Preferred name
- 4,4',4''-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(ethyne-2,1-diyl))tribenzoic acid
- IUPAC
- 4-[2-[3,5-bis[2-(4-carboxyphenyl)ethynyl]-2,4,6-trimethylphenyl]ethynyl]benzoic acid
- English name
- Benzoic acid, 4,4',4''-[(2,4,6-trimethyl-1,3,5-benzenetriyl)tri-2,1-ethynediyl]tris-
- Molecular formula
- C36H24O6
- Molecular weight
- 552.57
Names & synonyms
1133384-24-34,4',4''-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(ethyne-2,1-diyl))tribenzoic acidSCHEMBL298254544-{2-{3,5-Bis[2-(4-carboxyphenyl)-1-ethynyl]-2,4,6-trimethylphenyl}-1-ethynyl}benzoic acidBenzoic acid, 4,4',4''-[(2,4,6-trimethyl-1,3,5-benzenetriyl)tri-2,1-ethynediyl]tris-Benzoic acid, 4,?4',?4''-?[(2,?4,?6-?trimethyl-?1,?3,?5-?benzenetriyl)?tri-?2,?1-?ethynediyl]?tris-
Database identifiers
- CAS
1133384-24-3- Nikkaji
- J2.697.232I
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Boiling point
- 832.5 · 832.5±65.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 3.48 · 3.48±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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