1,2-Bis[2-methyl-5-(4-pyridyl)-3-thienyl]cyclopentene - ≥95% , CAS No.608528-49-0

CAS: 608528-49-0 Cat. No.: B944617 Peso molecular: 414.6 PubChem CID: 11144149

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(S1)C2=CC=NC=C2)C3=C(CCC3)C4=C(SC(=C4)C5=CC=NC=C5)C
• IUPAC Name: 4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine
• InChIKey: LLQAIDHAAXVYTF-UHFFFAOYSA-N
• INCHI: 1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3
• Isómeros SMILES: CC1=C(C=C(S1)C2=CC=NC=C2)C3=C(CCC3)C4=C(SC(=C4)C5=CC=NC=C5)C
• PubChem CID: 11144149
• Peso molecular: 414.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 414.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 414.122 Da
• Monoisotopic Mass: 414.122 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 544.000
• 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