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2,6-Dibromo-4,4-dihexyl-4H-cyclopenta[2,1-b;3,4-b']dithiophene - >98%(HPLC), high purity , CAS No.528570-55-0
Basic Description
Synonyms
528570-55-0 | 2,6-Dibromo-4,4-dihexyl-4H-cyclopenta[1,2-b:5,4-b']dithiophene | 4,10-dibromo-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene | 2,6-Dibromo-4,4-dihexyl-4H-cyclopenta[2,1-b:3,4-b']dithiophene | SCHEMBL14148515 | DTXSID50744144 |
Specifications & Purity
≥98%(HPLC)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiophenes
Subclass
2,3,5-trisubstituted thiophenes
Intermediate Tree Nodes
Not available
Direct Parent
2,3,5-trisubstituted thiophenes
Alternative Parents
Aryl bromides Heteroaromatic compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2,3,5-trisubstituted thiophene - Aryl halide - Aryl bromide - Heteroaromatic compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
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
4,10-dibromo-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
INCHI
InChI=1S/C21H28Br2S2/c1-3-5-7-9-11-21(12-10-8-6-4-2)15-13-17(22)24-19(15)20-16(21)14-18(23)25-20/h13-14H,3-12H2,1-2H3
InChIKey
IHAAYZKQSBUSEO-UHFFFAOYSA-N
Smiles
CCCCCCC1(C2=C(C3=C1C=C(S3)Br)SC(=C2)Br)CCCCCC
Isomeric SMILES
CCCCCCC1(C2=C(C3=C1C=C(S3)Br)SC(=C2)Br)CCCCCC
Reaxy-Rn
9875482
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9875482&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
504.400 g/mol
XLogP3
11.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
10
Exact Mass
503.998 Da
Monoisotopic Mass
502 Da
Topological Polar Surface Area
56.500 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
379.000
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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