Hexahelicene - ≥95% , CAS No.187-83-7

CAS: 187-83-7 Cat. No.: H1061486 Summenformel: C₂₆H₁₆ Molekulargewicht: 328.41

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=CC5=C4C6=CC=CC=C6C=C5
• IUPAC Name: hexahelicene
• InChIKey: UOYPNWSDSPYOSN-UHFFFAOYSA-N
• INCHI: 1S/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H
• Isomere SMILES: C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)C=CC5=C4C6=CC=CC=C6C=C5
• Molekulargewicht: 328.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• External Descriptors: helicene

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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 229.0 to 233.0 °C
• Molekulargewicht: 328.400 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 328.125 Da
• Monoisotopic Mass: 328.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 464.000
• 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