2,7-Diphenyl[1]benzothieno[3,2-b][1]benzothiophene (purified by sublimation) , CAS No.900806-58-8

CAS: 900806-58-8 Cat. No.: D404593 Peso molecular: 392.53 Número EC: 804-586-6

Synonyms

2,7-diphenyl[1]benzothieno[3,2-b]benzothiophene | DTXSID00659794 | SCHEMBL1230128 | DPh-BTBT | 2,7-Diphenyl[1]benzothieno[3,2-b][1]benzothiophene | A922434 | 2,7-diphenylbenzo[b]benzo[4,5]thieno[2,3-d]thiophene | AKOS025394909 | D90196 | 2,7-diphenyl-[1]b

Storage

Room temperature

Specifications

Sinónimos

2, 7-diphenyl[1]benzothieno[3, 2-b]benzothiophene | DTXSID00659794 | SCHEMBL1230128 | DPh-BTBT | 2, 7-Diphenyl[1]benzothieno[3, 2-b][1]benzothiophene | A922434 | 2, 7-diphenylbenzo[b]benzo[4, 5]thieno[2, 3-d]thiophene | AKOS025394909 | D90196 | 2, 7-diphenyl-[1]b

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(S3)C5=C(S4)C=C(C=C5)C6=CC=CC=C6
• IUPAC Name: 2,7-diphenyl-[1]benzothiolo[3,2-b][1]benzothiole
• InChIKey: SBJIDUSVEICMRY-UHFFFAOYSA-N
• INCHI: 1S/C26H16S2/c1-3-7-17(8-4-1)19-11-13-21-23(15-19)27-26-22-14-12-20(16-24(22)28-25(21)26)18-9-5-2-6-10-18/h1-16H
• Isómeros SMILES: C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(S3)C5=C(S4)C=C(C=C5)C6=CC=CC=C6
• Peso molecular: 392.53
• Reaxy-Rn: 11045018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11045018&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thienothiophenes Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thienothiophene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 392.500 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 392.069 Da
• Monoisotopic Mass: 392.069 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 487.000
• 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