1,3,5-Triscarboxyphenylethynylbenzene - ≥95% , CAS No.205383-17-1

CAS: 205383-17-1 Cat. No.: T168427 Molecular Weight: 510.49 PubChem CID: 67068300

GRADE & PURITY ≥95%

Synonyms

1,3,5-Tris(4-carboxyphenylethynyl)benzene | 4,4',4''-(benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzoicacid | Benzoic acid, 4,4',4''-(1,3,5-benzenetriyltri-2,1-ethynediyl)tris- | A913144 | 4,4',4''-(Benzene-1,3,5-triyltris(ethyne-2,1-diyl))tribenzoic ac

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3, 5-Tris(4-carboxyphenylethynyl)benzene | 4, 4', 4''-(benzene-1, 3, 5-triyltris(ethyne-2, 1-diyl))tribenzoicacid | Benzoic acid, 4, 4', 4''-(1, 3, 5-benzenetriyltri-2, 1-ethynediyl)tris- | A913144 | 4, 4', 4''-(Benzene-1, 3, 5-triyltris(ethyne-2, 1-diyl))tribenzoic ac

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488202087
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202087
• Canonical Smiles: C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C#CC4=CC=C(C=C4)C(=O)O)C(=O)O
• IUPAC Name: 4-[2-[3,5-bis[2-(4-carboxyphenyl)ethynyl]phenyl]ethynyl]benzoic acid
• InChIKey: NIJMZBWVSRWZFZ-UHFFFAOYSA-N
• INCHI: 1S/C33H18O6/c34-31(35)28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(16-10-23)32(36)37)21-27(20-25)6-3-24-11-17-30(18-12-24)33(38)39/h7-21H,(H,34,35)(H,36,37)(H,38,39)
• Isomeric SMILES: C1=CC(=CC=C1C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C#CC4=CC=C(C=C4)C(=O)O)C(=O)O
• PubChem CID: 67068300
• Molecular Weight: 510.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 222-223(decomposition)
• Molecular Weight: 510.500 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 510.11 Da
• Monoisotopic Mass: 510.11 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 950.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1