5,5'''-Dihexyl-2,2':5',2'':5'',2'''-quaterthiophene - ≥98% , CAS No.132814-92-7

CAS: 132814-92-7 Cat. No.: D155889 Peso molecular: 498.82

GRADE & PURITY ≥98%

Synonyms

DTXSID201222342 | 5,5'''-Dihexyl-2,2' | alpha,omega-Dihexylquaterthiophene | D90337 | MFCD21396218 | 2-hexyl-5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene | SCHEMBL12622287 | D4842 | 5,5'''-Dihexyl-2,2':5',2'':5'',2'''-quaterthiophen

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID201222342 | 5, 5'''-Dihexyl-2, 2' | alpha, omega-Dihexylquaterthiophene | D90337 | MFCD21396218 | 2-hexyl-5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene | SCHEMBL12622287 | D4842 | 5, 5'''-Dihexyl-2, 2':5', 2'':5'', 2'''-quaterthiophen

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)CCCCCC
• IUPAC Name: 2-hexyl-5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
• InChIKey: KGJQHEPGNCWZRN-UHFFFAOYSA-N
• INCHI: 1S/C28H34S4/c1-3-5-7-9-11-21-13-15-23(29-21)25-17-19-27(31-25)28-20-18-26(32-28)24-16-14-22(30-24)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
• Isómeros SMILES: CCCCCCC1=CC=C(S1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)CCCCCC
• Peso molecular: 498.82
• Reaxy-Rn: 8083208
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8083208&ln=

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: 2,5-disubstituted thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bithiophene - 2,5-disubstituted thiophene - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - 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

• Punto de fusión (°C): 178-182°C
• Peso molecular: 498.800 g/mol
• XLogP3: 11.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 498.154 Da
• Monoisotopic Mass: 498.154 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 480.000
• 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