5，12-Bis(phenylethynyl)tetracene - ≥95% , CAS No.18826-29-4

CAS: 18826-29-4 Cat. No.: B694955 Peso molecular: 428.5 Número EC: 242-605-4 PubChem CID: 87816

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C#CC2=C3C=CC=CC3=C(C4=CC5=CC=CC=C5C=C42)C#CC6=CC=CC=C6
• IUPAC Name: 5,12-bis(2-phenylethynyl)tetracene
• InChIKey: OUHYGBCAEPBUNA-UHFFFAOYSA-N
• INCHI: 1S/C34H20/c1-3-11-25(12-4-1)19-21-31-29-17-9-10-18-30(29)32(22-20-26-13-5-2-6-14-26)34-24-28-16-8-7-15-27(28)23-33(31)34/h1-18,23-24H
• Isómeros SMILES: C1=CC=C(C=C1)C#CC2=C3C=CC=CC3=C(C4=CC5=CC=CC=C5C=C42)C#CC6=CC=CC=C6
• PubChem CID: 87816
• Peso molecular: 428.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthacenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthacenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthacenes
• Alternative Parents: Benzene and substituted derivatives Aromatic hydrocarbons Polycyclic hydrocarbons Acetylenes
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracene - Monocyclic benzene moiety - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthacenes. These are compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings.
• 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: 428.500 g/mol
• XLogP3: 9.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 428.157 Da
• Monoisotopic Mass: 428.157 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 741.000
• 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