4,7-Bis(5-bromothiophen-2-yl)benzo[c][1,2,5]selenadiazole , CAS No.534591-72-5

CAS: 534591-72-5 Cat. No.: B1330413 Peso molecular: 505.1 PubChem CID: 71464124

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=C(C2=N[Se]N=C2C(=C1)C3=CC=C(S3)Br)C4=CC=C(S4)Br
• IUPAC Name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzoselenadiazole
• InChIKey: IBBJJOMQXDIMHN-UHFFFAOYSA-N
• INCHI: 1S/C14H6Br2N2S2Se/c15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h1-6H
• Isómeros SMILES: C1=C(C2=N[Se]N=C2C(=C1)C3=CC=C(S3)Br)C4=CC=C(S4)Br
• PubChem CID: 71464124
• Peso molecular: 505.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Benzenoids Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,5-disubstituted thiophene - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 505.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 505.748 Da
• Monoisotopic Mass: 503.75 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 358.000
• 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

XLogP3