1,4,5,8-Naphthalenetetracarboxdiimide - ≥97% , CAS No.5690-24-4

CAS: 5690-24-4 Cat. No.: N158895 Molecular Weight: 266.21

GRADE & PURITY ≥97%

Synonyms

BODUWJSFPLUDMP-UHFFFAOYSA-N | Naphthalene-1,8:4,5-tetracarboxydiimide | 1,4,5,8-Naphthalenetetracarboxdiimide | Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | NSC 96429 | FT-0635808 | NSC73004 | 1,4,5,8-Naphthalenetetracarbondiimide | SCHEMBL27843

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BODUWJSFPLUDMP-UHFFFAOYSA-N | Naphthalene-1, 8:4, 5-tetracarboxydiimide | 1, 4, 5, 8-Naphthalenetetracarboxdiimide | Benzo[lmn][3, 8]phenanthroline-1, 3, 6, 8(2H, 7H)-tetrone | NSC 96429 | FT-0635808 | NSC73004 | 1, 4, 5, 8-Naphthalenetetracarbondiimide | SCHEMBL27843

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185771
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185771
• Canonical Smiles: C1=CC2=C3C(=CC=C4C3=C1C(=O)NC4=O)C(=O)NC2=O
• IUPAC Name: 6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• InChIKey: BODUWJSFPLUDMP-UHFFFAOYSA-N
• INCHI: 1S/C14H6N2O4/c17-11-5-1-2-6-10-8(14(20)16-12(6)18)4-3-7(9(5)10)13(19)15-11/h1-4H,(H,15,17,19)(H,16,18,20)
• Isomeric SMILES: C1=CC2=C3C(=CC=C4C3=C1C(=O)NC4=O)C(=O)NC2=O
• Molecular Weight: 266.21
• Reaxy-Rn: 272787
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=272787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Isoquinolones and derivatives Naphthalenes Pyridinones Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyridine - Isoquinolone - Isoquinoline - Naphthalene - Pyridinone - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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: 266.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 266.033 Da
• Monoisotopic Mass: 266.033 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 451.000
• 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

1. Tianyou Chen, Wei Xiao, Zihao Wang, Pengfei Gan, Changfeng Yi, Zushun Xu.  (2021)  Pyrene-Containing Polymer-Supported Cu/TEMPO Catalytic Systems: Aromatic Stacking-Enhanced Cooperative Catalysis.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.1c09972]