4,4'-Bis(5-hexyl-2-thienyl)-2,2'-bipyridyl - ≥98%(HPLC) , CAS No.1047684-56-9

CAS: 1047684-56-9 Cat. No.: B152419 Molecular Weight: 488.75 EC Number: 810-931-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)pyridin-2-yl]pyridine | MFCD22581259 | B4420 | 2,2'-Bipyridine, 4,4'-bis(5-hexyl-2-thienyl)- | A896165 | SY055673 | SCHEMBL13859420 | 4,4 inverted exclamation mark -Bis(5-hexyl-2-thienyl)-2,2 inverted ex

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)pyridin-2-yl]pyridine | MFCD22581259 | B4420 | 2, 2'-Bipyridine, 4, 4'-bis(5-hexyl-2-thienyl)- | A896165 | SY055673 | SCHEMBL13859420 | 4, 4 inverted exclamation mark -Bis(5-hexyl-2-thienyl)-2, 2 inverted ex

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504771688
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771688
• Canonical Smiles: CCCCCCC1=CC=C(S1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=C(S4)CCCCCC
• IUPAC Name: 4-(5-hexylthiophen-2-yl)-2-[4-(5-hexylthiophen-2-yl)pyridin-2-yl]pyridine
• InChIKey: DCFNCZSDXIPGOQ-UHFFFAOYSA-N
• INCHI: 1S/C30H36N2S2/c1-3-5-7-9-11-25-13-15-29(33-25)23-17-19-31-27(21-23)28-22-24(18-20-32-28)30-16-14-26(34-30)12-10-8-6-4-2/h13-22H,3-12H2,1-2H3
• Isomeric SMILES: CCCCCCC1=CC=C(S1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=C(S4)CCCCCC
• Molecular Weight: 488.75
• Reaxy-Rn: 18736873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18736873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: 2,5-disubstituted thiophenes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - 2,5-disubstituted thiophene - Heteroaromatic compound - Thiophene - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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

Chemical and Physical Properties

• Molecular Weight: 488.800 g/mol
• XLogP3: 9.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 488.232 Da
• Monoisotopic Mass: 488.232 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 510.000
• 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