4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde CAS#: 854938-59-3; ChemWhat Code: 1491382
Identification
| Product Name | 4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde |
| IUPAC Name | 4-(4-formyl-N-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde |
| Molecular Structure |  |
| CAS Registry Number | 854938-59-3 |
| Synonyms | 854938-59-3 Benzaldehyde, 4,4′,4”,4”’-(1,4-phenylenedinitrilo)tetraki 4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde 4-({4-[bis(4-formylphenyl)amino]phenyl}(4-formylphenyl)amino)benzaldehyde SCHEMBL29258833 BS-53758 F88952 Benzaldehyde pound not 4 pound not4′ pound not4” pound not4”’-(1 pound not4-phenylenedinitrilo)tetraki |
| Molecular Formula | C34H24N2O4 |
| Molecular Weight | 524.6 |
| InChI | InChI=1S/C34H24N2O4/c37-21-25-1-9-29(10-2-25)35(30-11-3-26(22-38)4-12-30)33-17-19-34(20-18-33)36(31-13-5-27(23-39)6-14-31)32-15-7-28(24-40)8-16-32/h1-24H |
| InChI Key | KNSVRJTTXGBOJR-UHFFFAOYSA-N |
| SMILES | C1=CC(=CC=C1C=O)N(C2=CC=C(C=C2)C=O)C3=CC=C(C=C3)N(C4=CC=C(C=C4)C=O)C5=CC=C(C=C5)C=O |
Physical Data
No data available
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Spectrum | |
| Bands, Spectrum | potassium bromide |
| Spectrum | potassium bromide |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 20℃; for 1.5h; Inert atmosphere; Stage #2: N,N,N’,N’-tetraphenyl-p-phenylenediamine at 105℃; for 12h; Inert atmosphere; | 47.2% |
| With trichlorophosphate at 20 – 105℃; | 50.3% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 524.576 |
| logP | 7.488 |
| HBA | 6 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 68.28 |
| Rotatable Bond (RotB) | 10 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde is used as a COF ligand. 4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde is an important organic compound with a wide range of applications. It serves various purposes in the fields of chemistry, pharmaceuticals, and materials. |
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| Warshel Chemical Ltd | http://www.warshel.com/ |
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| Watson International Limited | Visit Watson Official Website |
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