Description

2,7-Di(1H-pyrazol-4-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone (CAS No. 1609036-16-9) is a high-purity, polycyclic aromatic compound with the molecular formula C₂₀H₁₀N₆O₄. This structurally complex molecule features a benzo[lmn][3,8]phenanthroline core functionalized with pyrazole groups at the 2 and 7 positions, making it an intriguing building block for advanced materials research. With an IUPAC name of 6,13-bis(1H-pyrazol-4-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone, this compound exhibits potential applications in organic electronics, coordination chemistry, and as a precursor for metal-organic frameworks (MOFs). The extended π-conjugation system and multiple redox-active sites make it particularly interesting for optoelectronic applications. Available in research quantities with comprehensive analytical data (including ¹H NMR, ¹³C NMR, and HPLC purity), this product is ideal for researchers developing novel functional materials.

Properties

• CAS Number: 1609036-16-9
• Complexity: 705
• IUPAC Name: 6,13-bis(1H-pyrazol-4-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• InChI: InChI=1S/C20H10N6O4/c27-17-11-1-2-12-16-14(20(30)26(18(12)28)10-7-23-24-8-10)4-3-13(15(11)16)19(29)25(17)9-5-21-22-6-9/h1-8H,(H,21,22)(H,23,24)
• InChI Key: MSVJGLILMBBUKN-UHFFFAOYSA-N
• Exact Mass: 398.07635282
• Molecular Formula: C20H10N6O4
• Molecular Weight: 398.3
• SMILES: C1=CC2=C3C(=CC=C4C3=C1C(=O)N(C4=O)C5=CNN=C5)C(=O)N(C2=O)C6=CNN=C6
• Topological: 132
• Monoisotopic Mass: 398.07635282
• Synonyms: 2,7-Di(1H-pyrazol-4-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone, 1609036-16-9, MFCD35203711, G67102

Application

This compound serves as a versatile building block for designing advanced organic semiconductors due to its extended π-conjugation and electron-deficient character. Researchers may employ it in developing n-type organic field-effect transistors (OFETs) or as an electron-accepting moiety in donor-acceptor polymers for organic photovoltaics. The multiple coordination sites (pyrazole N atoms and carbonyl O atoms) make it suitable for constructing luminescent metal complexes or porous coordination polymers. Additionally, its rigid, planar structure could be exploited in the design of organic light-emitting diodes (OLEDs) with enhanced charge transport properties.

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