1，3，5-Tris(Phenylethynyl)Benzene - ≥97% , CAS No.118688-56-5

CAS: 118688-56-5 Cat. No.: T728408 Peso molecular: 378.5 PubChem CID: 15439419

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C#CC2=CC(=CC(=C2)C#CC3=CC=CC=C3)C#CC4=CC=CC=C4
• IUPAC Name: 1,3,5-tris(2-phenylethynyl)benzene
• InChIKey: YUOGUVUAZGQYFR-UHFFFAOYSA-N
• INCHI: 1S/C30H18/c1-4-10-25(11-5-1)16-19-28-22-29(20-17-26-12-6-2-7-13-26)24-30(23-28)21-18-27-14-8-3-9-15-27/h1-15,22-24H
• Isómeros SMILES: C1=CC=C(C=C1)C#CC2=CC(=CC(=C2)C#CC3=CC=CC=C3)C#CC4=CC=CC=C4
• PubChem CID: 15439419
• Peso molecular: 378.5

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: Benzene and substituted derivatives Aromatic hydrocarbons Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - 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

• Peso molecular: 378.500 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 378.141 Da
• Monoisotopic Mass: 378.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 611.000
• 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