2,8-Dibromo-6,12-bis-(3-nitro-phenyl)-dibenzo(B,F)(1,5)diazocine , CAS No.60773-33-3

CAS: 60773-33-3 Cat. No.: D934877 Peso molecular: 606.200 Número EC: 654-053-5

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])C2=NC3=C(C=C(C=C3)Br)C(=NC4=C2C=C(C=C4)Br)C5=CC(=CC=C5)[N+](=O)[O-]
• IUPAC Name: 2,8-dibromo-6,12-bis(3-nitrophenyl)benzo[c][1,5]benzodiazocine
• InChIKey: KGQBKEMOGBZDME-UHFFFAOYSA-N
• INCHI: 1S/C26H14Br2N4O4/c27-17-7-9-23-21(13-17)25(15-3-1-5-19(11-15)31(33)34)29-24-10-8-18(28)14-22(24)26(30-23)16-4-2-6-20(12-16)32(35)36/h1-14H
• Peso molecular: 606.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aryl bromides Ketimines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aryl bromide - Aryl halide - Ketimine - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Organobromide - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Imine - Organic oxide - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 606.200 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 605.936 Da
• Monoisotopic Mass: 603.938 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 831.000
• 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