4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde CAS#: 854938-59-3; ChemWhat Code: 1491382

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde
IUPAC Name4-(4-formyl-N-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]anilino)benzaldehyde
Molecular Structurestructure of 4,4',4'',4'''-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehydeCAS854938-59-3
CAS Registry Number 854938-59-3
Synonyms854938-59-3
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 FormulaC34H24N2O4 
Molecular Weight524.6
InChIInChI=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 KeyKNSVRJTTXGBOJR-UHFFFAOYSA-N
SMILESC1=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, Spectrum1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde CAS#: 854938-59-3 NMRNMR of 4,4',4'',4'''-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehydeCAS854938-59-3
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Spectrum
Bands, Spectrumpotassium bromide
Spectrumpotassium bromide

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4,4',4'',4'''-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde CAS 854938-59-3
Route of Synthesis (ROS) of 4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde CAS 854938-59-3
ConditionsYield
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 StatementsNot Classified

Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight524.576
logP7.488
HBA6
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)68.28
Rotatable Bond (RotB)10
Matching Veber Rules2
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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