Pigment Violet 23 - Tinctorial strength 95-105% , CAS No.6358-30-1

CAS: 6358-30-1 Cat. No.: P665180 Molecular Weight: 589.47 EC Number: 228-767-9 PubChem CID: 61387

GRADE & PURITY Tinctorial strength 95-105%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

Tinctorial strength 95-105%

Storage

Room temperature, Desiccated

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN1C2=CC=CC=C2C3=CC4=C(C=C31)OC5=C(C6=NC7=C(C=C8C(=C7)C9=CC=CC=C9N8CC)OC6=C(C5=N4)Cl)Cl
• IUPAC Name: 2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
• InChIKey: CGLVZFOCZLHKOH-UHFFFAOYSA-N
• INCHI: 1S/C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2/h5-16H,3-4H2,1-2H3
• Isomeric SMILES: CCN1C2=CC=CC=C2C3=CC4=C(C=C31)OC5=C(C6=NC7=C(C=C8C(=C7)C9=CC=CC=C9N8CC)OC6=C(C5=N4)Cl)Cl
• PubChem CID: 61387
• Molecular Weight: 589.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Phenoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Phenoxazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxazines
• Alternative Parents: Carbazoles Diarylethers N-alkylindoles Indoles Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxazine - Carbazole - Diaryl ether - N-alkylindole - Indole - Indole or derivatives - Benzenoid - Substituted pyrrole - Aryl halide - Aryl chloride - Pyrrole - Heteroaromatic compound - Oxacycle - Azacycle - Ether - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
• 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

• Melt Point(°C): >360° C
• Molecular Weight: 589.500 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 588.112 Da
• Monoisotopic Mass: 588.112 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1180.000
• 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