5,5'-Bis((5-perfluorohexyl)thiophen-2-yl)-2,2'-bithiophene - sublimed grade, ≥99% , CAS No.446043-85-2

CAS: 446043-85-2 Cat. No.: P290263

GRADE & PURITY Sublimed grade, ≥99%

Synonyms

5,5 inverted exclamation mark -Bis((5-perfluorohexyl)thiophen-2-yl)-2,2 inverted exclamation mark -bithiophene | SCHEMBL18167764 | 1~5~,4~5~-Bis(tridecafluorohexyl)-1~2~,2~2~:2~5~,3~2~:3~5~,4~2~-quaterthiophene | DFH-4T | 5,5'''-Bis(tridecafluorohexyl)-2,

Storage

Room temperature

Specifications

Sinónimos

5, 5 inverted exclamation mark -Bis((5-perfluorohexyl)thiophen-2-yl)-2, 2 inverted exclamation mark -bithiophene | SCHEMBL18167764 | 1~5~, 4~5~-Bis(tridecafluorohexyl)-1~2~, 2~2~:2~5~, 3~2~:3~5~, 4~2~-quaterthiophene | DFH-4T | 5, 5'''-Bis(tridecafluorohexyl)-2,

Especificaciones y pureza

sublimed grade, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Sublimed grade

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=C(SC(=C1)C2=CC=C(S2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C3=CC=C(S3)C4=CC=C(S4)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-[5-[5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
• InChIKey: UBMTYFFPSPVBSP-UHFFFAOYSA-N
• INCHI: 1S/C28H8F26S4/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)15-7-5-13(57-15)11-3-1-9(55-11)10-2-4-12(56-10)14-6-8-16(58-14)18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H
• Isómeros SMILES: C1=C(SC(=C1)C2=CC=C(S2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C3=CC=C(S3)C4=CC=C(S4)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Reaxy-Rn: 9892860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9892860&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 Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bithiophene - 2,5-disubstituted thiophene - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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: 966.600 g/mol
• XLogP3: 14.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 30
• Rotatable Bond Count: 13
• Exact Mass: 965.909 Da
• Monoisotopic Mass: 965.909 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1370.000
• 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