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

CAS: 205383-17-1 Cat. No.: T168427 Peso molecular: 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

Sinónimos

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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488202087
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202087
• Sonrisas canónicas: 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)
• Isómeros 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
• Peso molecular: 510.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 222-223(decomposition)
• Peso molecular: 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