Description

4,4′-(5,6,12,13-Tetrachloro-1,3,8,10-tetraoxo-1,3,8,10-tetrahydroanthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-2,9-diyl)dibenzoic acid (CAS No. 1103906-42-8) is a highly specialized polycyclic aromatic compound with the molecular formula C₃₈H₁₄Cl₄N₂O₈. This structurally complex molecule features a fused anthra-diisoquinoline core with tetrachloro and tetraoxo functionalization, further modified by dibenzoic acid substituents. The compound’s extended π-conjugated system and multiple electron-withdrawing groups make it of particular interest for advanced materials research. With a purity grade suitable for research applications, this product is supplied with comprehensive analytical data including HPLC, NMR, and mass spectrometry characterization. Proper handling precautions should be observed due to the compound’s potential sensitivity to light and moisture.

Properties

• CAS Number: 1103906-42-8
• Complexity: 1390
• IUPAC Name: 4-[18-(4-carboxyphenyl)-11,14,22,26-tetrachloro-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzoic acid
• InChI: InChI=1S/C38H14Cl4N2O8/c39-21-9-17-25-18(34(46)43(33(17)45)15-5-1-13(2-6-15)37(49)50)10-22(40)28-30-24(42)12-20-26-19(11-23(41)29(32(26)30)27(21)31(25)28)35(47)44(36(20)48)16-7-3-14(4-8-16)38(51)52/h1-12H,(H,49,50)(H,51,52)
• InChI Key: XUZGEKZVPQDAAU-UHFFFAOYSA-N
• Exact Mass: 767.947476
• Molecular Formula: C38H14Cl4N2O8
• Molecular Weight: 768.3
• SMILES: C1=CC(=CC=C1C(=O)O)N2C(=O)C3=CC(=C4C5=C(C=C6C7=C5C(=C(C=C7C(=O)N(C6=O)C8=CC=C(C=C8)C(=O)O)Cl)C9=C(C=C(C3=C49)C2=O)Cl)Cl)Cl
• Topological: 149
• Monoisotopic Mass: 765.950426
• Synonyms: 1103906-42-8, 4,4′-(5,6,12,13-Tetrachloro-1,3,8,10-tetraoxo-1,3,8,10-tetrahydroanthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-2,9-diyl)dibenzoic acid, SCHEMBL15248669, H42346, 4,4′-(5,6,12,13-Tetrachloro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-2,9(1h,3h

Application

This specialized polycyclic compound finds application in the development of organic electronic materials, particularly as a potential building block for n-type organic semiconductors. Researchers may employ it in the synthesis of novel conjugated systems for organic photovoltaics or as a precursor for dye-sensitized solar cells. The multiple carboxylic acid functionalities allow for further derivatization or coordination to metal centers in supramolecular chemistry applications. Its unique electronic properties make it potentially valuable in the design of advanced materials with tailored optoelectronic characteristics.

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