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α-Septithiophene , CAS No.86100-63-2
Basic Description
Synonyms
alpha-Septithiophene , | 2504202-58-6 | 2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene | MFCD29050434 | alpha-Septithiophene | 1~2~,2~2~:2~5~,3~2~:3~5~,4~2~:4~5~,5~2~:5~5~,6~2~:6~5~,7~2~-Septithiophene (non-preferred name) | SCHEMBL139428
Shipped In
Normal
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 Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Bithiophene - 2,5-disubstituted thiophene - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - 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
2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
INCHI
InChI=1S/C28H16S7/c1-3-17(29-15-1)19-5-7-21(31-19)23-9-11-25(33-23)27-13-14-28(35-27)26-12-10-24(34-26)22-8-6-20(32-22)18-4-2-16-30-18/h1-16H
InChIKey
DCIYLINCGGGNLC-UHFFFAOYSA-N
Smiles
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)C5=CC=C(S5)C6=CC=C(S6)C7=CC=CS7
Isomeric SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C4=CC=C(S4)C5=CC=C(S5)C6=CC=C(S6)C7=CC=CS7
PubChem CID
13113982
Molecular Weight
576.86
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
576.900 g/mol
XLogP3
9.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
575.93 Da
Monoisotopic Mass
575.93 Da
Topological Polar Surface Area
198.000 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
661.000
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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