Dipyrazino[2,3-f:2′,3′-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile - ≥95% , CAS No.105598-27-4

CAS: 105598-27-4 Cat. No.: D414644 Molecular Weight: 384.27 EC Number: 878-567-6

GRADE & PURITY ≥95%

Synonyms

3,6,9,12,15,18-hexazatetracyclo[12.4.0.0^{2,7.0^{8,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile | A900858 | Dipyrazino[2,3-f :2',3'-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile | Dipyrazino[2,3-f:2 inverted exclamation ma

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

These materials are hole transport layered and could be utilized for low voltage top-emitting organic green light emitting devices; The copper phthalocyanine(CuPc) donor molecule could be assumed as a vertical-standing morphology by this templating material.

Specifications

Synonyms

3, 6, 9, 12, 15, 18-hexazatetracyclo[12.4.0.0^{2, 7.0^{8, 13]octadeca-1(18), 2, 4, 6, 8, 10, 12, 14, 16-nonaene-4, 5, 10, 11, 16, 17-hexacarbonitrile | A900858 | Dipyrazino[2, 3-f :2', 3'-h]quinoxaline-2, 3, 6, 7, 10, 11-hexacarbonitrile | Dipyrazino[2, 3-f:2 inverted exclamation ma

Specifications & Purity

≥95%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765962
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765962
• Canonical Smiles: C(#N)C1=C(N=C2C(=N1)C3=NC(=C(N=C3C4=NC(=C(N=C24)C#N)C#N)C#N)C#N)C#N
• IUPAC Name: 3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
• InChIKey: DKHNGUNXLDCATP-UHFFFAOYSA-N
• INCHI: 1S/C18N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18
• Isomeric SMILES: C(#N)C1=C(N=C2C(=N1)C3=NC(=C(N=C3C4=NC(=C(N=C24)C#N)C#N)C#N)C#N)C#N
• WGK Germany: 3
• Molecular Weight: 384.27
• Reaxy-Rn: 6830393
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6830393&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Pyrazines Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzenoid - Pyrazine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.Light sensitive
• Melt Point(°C): >500°C
• Molecular Weight: 384.300 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 384.037 Da
• Monoisotopic Mass: 384.037 Da
• Topological Polar Surface Area: 220.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 809.000
• 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. Tianshu Zhai, Rongbin Wang, Takayoshi Katase, Frances Quigley, Hiromichi Ohta, Patrick Amsalem, Norbert Koch, Steffen Duhm.  (2020)  Substrate-Independent Energy-Level Pinning of an Organic Semiconductor Providing Versatile Hole-Injection Electrodes.  ACS Applied Electronic Materials,      [PMID:] [10.1021/acsaelm.0c00823]

2. Bo Peng, Pengbo Wang, Hang Luo, Guanghu He, Haoran Xie, Yuan Liu, Sheng Chen, Xiaona Li, Yuting Wan, Ru Guo.  (2024)  Outstanding high-temperature capacitive performance in all-organic dielectrics enabled by synergistic optimization of molecular traps and aggregation structures.  Materials Horizons,      [PMID:39565108] [10.1039/D4MH01407C]