BD(Sublimed grade) CAS#: 1292285-21-2; ChemWhat Code: 1499410
Identification
| Product Name | BD(Sublimed grade) |
| IUPAC Name | N,N’-bis(3-methylphenyl)-N,N’-bis[3-(9-phenyl-9H-fluoren-9-yl)phenyl]pyrene-1,6-diamine |
| Molecular Structure |  |
| CAS Registry Number | 1292285-21-2 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | 1,6mMemFLPAPrn |
| Molecular Formula | C80H56N2 |
| Molecular Weight | 1045.31 |
| InChI | No data available |
| InChI Key | No data available |
| Canonical SMILES | No data available |
| Patent Information |
| No data available |
Physical Data
| Appearance | Yellow-green powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 317 |
| Sublimation, °C | Pressure (Sublimation), Torr |
| 317 | 0.0165017 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | 400 | ||
| Chemical shifts | 13C | chloroform-d1 | |||
| Chemical shifts | 1H | chloroform-d1 | 300 | 1H NMR data of the obtained compound is shown below. 1H NMR (CDCl3, 300 MHz): δ=2.21 (s, 6H), 6.67 (d, J=7.2 Hz, 2H), 6.74 (d, J=7.2 Hz, 2H), 7.17-7.23 (m, 34H), 7.62 (d, J=7.8 Hz, 4H), 7.74 (d, J=7.8 Hz, 2H), 7.86 (d, J=9.0 Hz, 2H), 8.04 (d, J=8.7 Hz, 4H). | |
| 1H | chloroform-d1 | 300 | 1H NMR (CDC13, 300 MHz): δ = 2.21 (s, 6H), 6.67 (d, J = 7.2 Hz, 2H), 6.74 (d, J = 7.2 Hz, 2H), 7.17-7.23 (m, 34H), 7.62 (d, J = 7.8 Hz, 4H), 7.74 (d, J = 7.8 Hz, 2H), 7.86 (d, J = 9.0 Hz, 2H), 8.04 (d, J = 8.7 Hz, 4H) | ||
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), spectrum |
| ESI (Electrospray ionisation) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With tri-tert-butyl phosphine; sodium t-butanolate; bis(dibenzylideneacetone)-palladium(0) In hexane; toluene at 60 – 80℃; for 3h; Inert atmosphere; | 93% |
| With tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate In hexane; toluene at 60 – 80℃; for 3h; Inert atmosphere; | 93% |
| With tri-tert-butyl phosphine; sodium t-butanolate; bis(dibenzylideneacetone)-palladium(0) In hexane; toluene at 80℃; for 3h; Inert atmosphere; | 67% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
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 | 1045.34 |
| logP | 24.13 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 6.48 |
| Rotatable Bond (RotB) | 10 |
| Matching Veber Rules | 2 |
| Use Pattern |
| It is mainly used as electron‑transport layer (ETL) material and hole‑blocking layer (HBL) material in high‑performance OLED panels for mobile phones, televisions and flexible displays. |
| With high electron mobility, excellent thermal stability and good hole‑blocking capability, it effectively reduces driving voltage, improves luminous efficiency and extends device service life. |
| It can also serve as a host material for blue‑light and green‑light OLED emitting layers, suitable for phosphorescent and TADF systems to suppress efficiency roll‑off. |
| Additionally, it is applied in research of organic photovoltaic (OPV) and perovskite solar cells, as well as laboratory development of new optoelectronic materials. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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