Hexaazatriphenylenehexacabonitrile CAS#: 105598-27-4; ChemWhat Code: 17803
Identification
| Product Name | Hexaazatriphenylenehexacabonitrile |
| 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 |
| Molecular Structure |  |
| CAS Registry Number | 105598-27-4 |
| EINECS Number | No data available |
| MDL Number | MFCD19689401 |
| Beilstein Registry Number | No data available |
| Synonyms | hexaazatriphenylenehexacarbonitrile1,4,5,8,9,11-hexaazatriphenylenehexacarbonitrile1,4,5,8,9,12-hexaazatriphenylenehexacarbonitrile2,3,6,7,10,11-hexacyano-1,4,5,8,9,12-hexaazatriphenylene |
| Molecular Formula | C18N12 |
| Molecular Weight | 384.273 |
| InChI | 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 |
| InChI Key | DKHNGUNXLDCATP-UHFFFAOYSA-N |
| 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 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN113185541 | Organic compound, organic photoelectric element containing same and application of organic compound | 2021 |
| WO2020/85845 | ORGANIC ELECTROLUMINESCENT COMPOUND AND ORGANIC ELECTROLUMINESCENT DEVICE COMPRISING THE SAME | 2020 |
Physical Data
| Appearance | Light-yellow powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| UV/VIS spectrum of the complex | C120H216O30 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 13C | [(2)H6]acetone | 30 | |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 100 | |
| Chemical shifts | 13C | [D3]acetonitrile |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Intensity of IR bands, Bands, Spectrum | potassium bromide |
| Near IR (NIR), Spectrum | potassium bromide |
| Intensity of IR bands, Bands | neat (no solvent, solid phase) |
| Bands, Spectrum | neat (no solvent, solid phase) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | potassium bromide, lithium hydroxide monohydrate |
| Spectrum | neat (no solvent, solid phase)2O, NaOH |
| in the presence of additive(s), Spectrum | acetonitrile |
| Description (Raman Spectroscopy) |
| Bands, Spectrum |
| Spectrum |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS |
| MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), high resolution mass spectrometry (HRMS), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sulfuric acid at 25℃; for 72h; | 90% |
| With sulfuric acid for 72h; Ambient temperature; | 89% |
| With sulfuric acid for 72h; Ambient temperature; | 87% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 384.278 |
| logP | -2.286 |
| HBA | 12 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 220.08 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 1 |
| Use Pattern |
| Hexaazatriphenylenehexacabonitrile CAS#: 105598-27-4 as intermediates for OLED materials. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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