2,6-Diphenylbenzo[1,2-b:4,5-b']difuran , CAS No.5379-77-1

CAS: 5379-77-1 Cat. No.: D404153 Peso molecular: 310.35

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CC3=CC4=C(C=C(O4)C5=CC=CC=C5)C=C3O2
• IUPAC Name: 2,6-diphenylfuro[2,3-f][1]benzofuran
• InChIKey: QDHGBWBEBOMJCI-UHFFFAOYSA-N
• INCHI: 1S/C22H14O2/c1-3-7-15(8-4-1)19-11-17-13-22-18(14-21(17)23-19)12-20(24-22)16-9-5-2-6-10-16/h1-14H
• Isómeros SMILES: C1=CC=C(C=C1)C2=CC3=CC4=C(C=C(O4)C5=CC=CC=C5)C=C3O2
• Peso molecular: 310.35
• Reaxy-Rn: 268038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=268038&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 2-phenylbenzofurans Benzodifurans Benzene and substituted derivatives Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Phenylbenzofuran - 2-phenylbenzofuran - Benzodifuran - Benzofuran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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

• Punto de fusión (°C): 345 °C
• Peso molecular: 310.300 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 310.099 Da
• Monoisotopic Mass: 310.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 384.000
• 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