5-Bromo-3'-decyl-2,2':5',2''-terthiophene , CAS No.477335-02-7

CAS: 477335-02-7 Cat. No.: B1253104 Peso molecular: 467.56 PubChem CID: 3694634

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCC1=C(SC(=C1)C2=CC=CS2)C3=CC=C(S3)Br
• IUPAC Name: 2-(5-bromothiophen-2-yl)-3-decyl-5-thiophen-2-ylthiophene
• InChIKey: LHZNRGNRMWICSY-UHFFFAOYSA-N
• INCHI: 1S/C22H27BrS3/c1-2-3-4-5-6-7-8-9-11-17-16-20(18-12-10-15-24-18)26-22(17)19-13-14-21(23)25-19/h10,12-16H,2-9,11H2,1H3
• Isómeros SMILES: CCCCCCCCCCC1=C(SC(=C1)C2=CC=CS2)C3=CC=C(S3)Br
• PubChem CID: 3694634
• Peso molecular: 467.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Bi- and oligothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Bi- and oligothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Bi- and oligothiophenes
• Alternative Parents: 2,3,5-trisubstituted thiophenes 2,5-disubstituted thiophenes Aryl bromides Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bithiophene - 2,3,5-trisubstituted thiophene - 2,5-disubstituted thiophene - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
• 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: 467.600 g/mol
• XLogP3: 10.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 466.046 Da
• Monoisotopic Mass: 466.046 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 392.000
• 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