4,4′,4”-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine CAS#: 124729-98-2; ChemWhat Code: 17853
Identification
| Product Name | 4,4′,4”-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine |
| IUPAC Name | 4-N-(3-methylphenyl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine |
| Molecular Structure |  |
| CAS Registry Number | 124729-98-2 |
| EINECS Number | No data available |
| MDL Number | MFCD00799401 |
| Beilstein Registry Number | No data available |
| Synonyms | 4,4′,4”-tris[3-methylphenyl(phenyl)amino]triphenylaminem-MTDATA |
| Molecular Formula | C57H48N4 |
| Molecular Weight | 789 |
| InChI | InChI=1S/C57H48N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-42H,1-3H3 |
| InChI Key | DIVZFUBWFAOMCW-UHFFFAOYSA-N |
| Canonical SMILES | c9c(N(c1ccccc1)c2cc(ccc2)C)ccc(N(c5ccc(N(c3ccccc3)c4cc(ccc4)C)cc5)c8ccc(N(c6ccccc6)c7cc(ccc7)C)cc8)c9 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN113512067 | Organometallic compound and organic light emitting device including same | 2021 |
| TW2017/22977 | CONDENSED CYCLIC COMPOUND AND ORGANIC LIGHT-EMITTING DEVICE INCLUDING SAME | 2017 |
| US8404362 | Organic light-emitting element using triazine ring-containing polymer compound | 2013 |
Physical Data
| Appearance | Light yellow powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 210 – 211 | |
| 209 – 210 | tetrahydrofuran, ethanol |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| UV/VIS spectrum of the complex | methyl yellow |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Solid state NMR, Spectrum | 13C | ||
| 1H | benzene-d6 | 250 | |
| Chemical shifts | 1H | benzene-d6 | 250 |
| Chemical shifts | 13C | benzene-d6 | 62.9 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | KBr | 27 |
| Spectrum | KBr | 14.85 – 54.85 |
| Reflection spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | toluene | 317, 347 |
| Spectrum | neat (no solvent) | |
| Spectrum | 335 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With palladium diacetate; tri-tert-butyl phosphine; sodium t-butanolate In o-xylene at 120℃; for 3h; | 92% |
| With benzyltriphenylphosphonium chloride; potassium carbonate; copper(l) iodide at 200 – 210℃; for 12h;v | 85.3% |
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 | 789.035 |
| logP | 16.697 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 12.96 |
| Rotatable Bond (RotB) | 12 |
| Matching Veber Rules | 1 |
| Use Pattern |
| 4,4′,4”-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine CAS#: 124729-98-2 hole transporting moiety |
| 4,4′,4”-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine CAS#: 124729-98-2 Promoter of electron transport in light-emitting devices |
| 4,4′,4”-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine CAS#: 124729-98-2 Component of hole injection layer of electroluminescent device |
| 4,4′,4”-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine CAS#: 124729-98-2 substance for hole-transporting layer of light-emitting element |
| 4,4′,4”-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine CAS#: 124729-98-2 Exciton blocking material for organic light-emitting diode (OLED) |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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