Isoviolanthrone , CAS No.128-64-3

CAS: 128-64-3 Cat. No.: I340873 Formule: C₃₄H₁₆O₂ Poids moléculaire: 456.5

Synonyms

Dinaphtho(1,2,3-cd:1',2',3'-lm)perylene-9,18-dione | Isodibenzanthrone | Romantrene Brilliant Violet 4R | Romantrene Brilliant Violet F2R | vat violet 1 (c.i. 60010) | Isothrene | BSIHWSXXPBAGTC-UHFFFAOYSA-N | A907917 | Romantrene Brilliant Violet F4R | n

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Dinaphtho(1,2,3-cd:1',2',3'-lm)perylene-9,18-dione | Isodibenzanthrone | Romantrene Brilliant Violet 4R | Romantrene Brilliant Violet F2R | vat violet 1 (c.i. 60010) | Isothrene | BSIHWSXXPBAGTC-UHFFFAOYSA-N | A907917 | Romantrene Brilliant Violet F4R | n

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Pubchem Sid

528771794

Sourires canoniques

C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=CC=CC=C9C7=O)C2=O

IUPAC Name

nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione

InChIKey

BSIHWSXXPBAGTC-UHFFFAOYSA-N

INCHI

1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H

Isomères SMILES

C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=CC=CC=C9C7=O)C2=O

Poids moléculaire

456.5

Reaxy-Rn

2066925

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2066925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Chrysenes Anthracenes Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-a-pyrene - Chrysene - Phenanthrene - Anthracene - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 456.500 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 456.115 Da
• Monoisotopic Mass: 456.115 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 877.000
• 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