Description

4,9-Dibromo-2,7-di(2,5,8,11,14,17,20-heptaoxadocosan-22-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone (CAS: 2225708-89-2) is a high-purity, synthetic organic compound with the molecular formula C₄₄H₆₄Br₂N₂O₁₈. This structurally complex molecule features a dibrominated benzo[lmn][3,8]phenanthroline core functionalized with two heptaethylene glycol monomethyl ether (heptaoxadocosan-22-yl) chains, enhancing its solubility and potential for supramolecular interactions. The compound is characterized by its tetraone functionality, which may serve as an electron-accepting moiety in organic electronic applications. Its precise bromination pattern and extended polyether side chains make it a valuable building block for advanced materials research, particularly in the development of organic semiconductors, photovoltaic materials, and molecular recognition systems. This product is supplied as a solid and should be stored under inert conditions to maintain stability.

Properties

• CAS Number: 2225708-89-2
• Complexity: 1260
• IUPAC Name: 2,9-dibromo-6,13-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• InChI: InChI=1S/C44H64Br2N2O18/c1-53-7-9-57-15-17-61-23-25-65-29-27-63-21-19-59-13-11-55-5-3-47-41(49)33-31-36(46)40-38-34(32-35(45)39(37(33)38)43(47)51)42(50)48(44(40)52)4-6-56-12-14-60-20-22-64-28-30-66-26-24-62-18-16-58-10-8-54-2/h31-32H,3-30H2,1-2H3
• InChI Key: YRWUPVWYLUFOEO-UHFFFAOYSA-N
• Exact Mass: 1068.25004
• Molecular Formula: C44H64Br2N2O18
• Molecular Weight: 1068.8
• SMILES: COCCOCCOCCOCCOCCOCCOCCN1C(=O)C2=CC(=C3C4=C2C(=C(C=C4C(=O)N(C3=O)CCOCCOCCOCCOCCOCCOCCOC)Br)C1=O)Br
• Topological: 204
• Monoisotopic Mass: 1066.25209
• Synonyms: 2225708-89-2, 4,9-Dibromo-2,7-di(2,5,8,11,14,17,20-heptaoxadocosan-22-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

Application

This compound is primarily utilized as a key intermediate in the synthesis of advanced organic electronic materials, particularly n-type semiconductors and non-fullerene acceptors for organic photovoltaics. Its extended π-conjugated system and brominated sites enable efficient cross-coupling reactions for polymer synthesis. The polyether side chains enhance solubility in polar solvents while potentially facilitating ion transport in electrochemical applications. Researchers may employ this molecule in the development of organic field-effect transistors (OFETs) or as a building block for supramolecular assemblies due to its planar aromatic core and hydrogen-bonding capabilities.

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