Indanthrone - ≥95% , CAS No.81-77-6

CAS: 81-77-6 Cat. No.: I157664 Fórmula: C₂₈H₁₄N₂O₄ Peso molecular: 442.43 Número CE: 201-375-5

GRAU & PUREZA ≥95%

Synonyms

5,9,14,18-Anthrazinetetrone, 6,15-dihydro- | Vulcafix Fast Blue SD | Palanthrene Blue RPT | Dinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18(6H,15H)-tetraone | Monolite Fast Blue 3RD | Indanthren Blue RPT | Monolite Fast Blue 3R | Navinon Blue RSN Reddish Spec

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

5,9,14,18-Anthrazinetetrone, 6,15-dihydro- | Vulcafix Fast Blue SD | Palanthrene Blue RPT | Dinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18(6H,15H)-tetraone | Monolite Fast Blue 3RD | Indanthren Blue RPT | Monolite Fast Blue 3R | Navinon Blue RSN Reddish Spec

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

508817032

Sorrisos canónicos

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O

IUPAC Name

2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

InChIKey

UHOKSCJSTAHBSO-UHFFFAOYSA-N

INCHI

1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H

SMILES isoméricas

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O

RTECS

CB8761100

Peso molecular

442.43

Reaxy-Rn

367131

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=367131&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinoxalines
          • Level6 Phenazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinoxalines
• Direct Parent: Phenazines and derivatives
• Alternative Parents: Anthracenes Pyrazines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenazine - Anthracene - Benzenoid - Pyrazine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water; Soluble in Sulphuric acidInsoluble in Ether,Alcohol
• Peso molecular: 442.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 442.095 Da
• Monoisotopic Mass: 442.095 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 857.000
• 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