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5,5'-Bis((5-perfluorohexyl)thiophen-2-yl)-2,2'-bithiophene - Sublimed,>99%, high purity , CAS No.446043-85-2
Basic Description
Synonyms
446043-85-2 | DFH-4T | 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 | 5,5'''-Bis(perfluorohexyl)-2,2':5',2'':5'',2'''-quaterthiophene | 1~5~,4~5~-Bis(
Specifications & Purity
sublimed grade, ≥99%
Grade
sublimed grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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
Description
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.
Names and Identifiers
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
INCHI
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
InChIKey
UBMTYFFPSPVBSP-UHFFFAOYSA-N
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
Isomeric 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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
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
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