Paliogen® Red Violet K 5411 - Strength 95% -105% , CAS No.81-33-4

CAS: 81-33-4 Cat. No.: P616531 Molecular Weight: 390.35 EC Number: 201-344-6

GRADE & PURITY Strength 95% -105%

Synonyms

81-33-4|3,4,9,10-Perylenetetracarboxylic Diimide|Perylimid|perylenediimide|3,4,9,10-Perylenetetracarboxylic acid diimide|Perylene-3,4:9,10-tetracarboxydiimide|Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone|63NLI8842L|Anthra(2,1,9-de

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

81-33-4 | 3, 4, 9, 10-Perylenetetracarboxylic Diimide | Perylimid | perylenediimide | 3, 4, 9, 10-Perylenetetracarboxylic acid diimide | Perylene-3, 4:9, 10-tetracarboxydiimide | Anthra[2, 1, 9-def:6, 5, 10-d'e'f']diisoquinoline-1, 3, 8, 10(2H, 9H)-tetrone | 63NLI8842L | Anthra(2, 1, 9-de

Specifications & Purity

Strength 95% -105%

Legal Information

Paliogen is the trademark of BASF

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504754073
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754073
• Canonical Smiles: C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O
• IUPAC Name: 7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• InChIKey: KJOLVZJFMDVPGB-UHFFFAOYSA-N
• INCHI: 1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
• Isomeric SMILES: C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O
• Molecular Weight: 390.35
• Reaxy-Rn: 358462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=358462&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Anthracenes Isoquinolones and derivatives Pyridinones Hydroxypyridines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - Hydroxypyridine - Pyridinone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• External Descriptors: dicarboximide - organic heteropolycyclic compound

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: 390.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 390.064 Da
• Monoisotopic Mass: 390.064 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 735.000
• 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

References

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