4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehydeCAS#: 854938-59-3; ChemWhat Code: 1411408

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

Identification

Product Name4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehyde
IUPAC Name4-[4-[4-formyl-N-[4-formyl-3-(2-formylphenyl)phenyl]-3-(2-formylphenyl)anilino]-N-[4-formyl-3-(2-formylphenyl)phenyl]anilino]-2-(2-formylphenyl)benzaldehyde  
Molecular Structure
CAS Registry Number 854938-59-3
EINECS Number
MDL Number
Synonyms854938-59-3
5,5”,5””,5”””-(1,4-Phenylenebis(azanetriyl))tetrakis(([1,1′-biphenyl]-2,2′-dicarbaldehyde))
starbld0012612
YSCH0083
Benzaldehyde, 4,4′,4”,4”’-(1,4-phenylenedinitrilo)tetrakis-
Molecular FormulaC62H40N2O8
Molecular Weight941
InChI InChI=1S/C62H40N2O8/c65-33-41-9-1-5-13-55(41)59-29-51(21-17-45(59)37-69)63(52-22-18-46(38-70)60(30-52)56-14-6-2-10-42(56)34-66)49-25-27-50(28-26-49)64(53-23-19-47(39-71)61(31-53)57-15-7-3-11-43(57)35-67)54-24-20-48(40-72)62(32-54)58-16-8-4-12-44(58)36-68/h1-40H  
InChI KeyYDNLFJWPVWCCGP-UHFFFAOYSA-N  
Canonical SMILESC1=CC=C(C(=C1)C=O)C2=C(C=CC(=C2)N(C3=CC=C(C=C3)N(C4=CC(=C(C=C4)C=O)C5=CC=CC=C5C=O)C6=CC(=C(C=C6)C=O)C7=CC=CC=C7C=O)C8=CC(=C(C=C8)C=O)C9=CC=CC=C9C=O)C=O  

Physical Data

No data available

Spectra

4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehydeCAS#: 854938-59-3 NMR

Route of Synthesis (ROS)

Safety and Hazards

No data available

Other Data

TransportationUnder the room temperature
HS Code
StorageUnder the room temperature
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
Toxicity/Safety Pharmacology
Quantitative Results
Use Pattern
4,4′,4”,4”’-(1,4-Phenylenebis(azanetriyl))tetrabenzaldehydeCAS#: 854938-59-3 is used as a COF ligand.

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