Isoviolanthrone , CAS No.128-64-3

CAS: 128-64-3 Cat. No.: I340873 Molecular Weight: 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

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Specifications

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

Names and Identifiers

• Canonical 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
• 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
• Isomeric 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
• Molecular Weight: 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
    • Class Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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