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

CAS: 18826-29-4 Cat. No.: B694955 Molecular Weight: 428.5 EC Number: 242-605-4 PubChem CID: 87816

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 428.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthacenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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