Description

1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)- (CAS No. 50292-95-0) is a high-purity synthetic organic compound with the molecular formula C₄₂H₅₂N₂O₂. This indole-derived benzofuranone derivative is characterized by its unique structural configuration, featuring two 2-methyl-1-octylindole moieties symmetrically attached to a phthalide core. The compound is supplied as a fine powder or crystalline solid with consistent batch-to-batch purity (>98% by HPLC), making it ideal for advanced research applications. Its extended alkyl chains and aromatic systems contribute to notable lipophilicity, while the rigid benzofuranone scaffold offers potential for photophysical studies. Proper handling requires storage under inert atmosphere at 2-8°C to maintain stability.

Properties

• CAS Number: 50292-95-0
• Complexity: 898
• IUPAC Name: 3,3-bis(2-methyl-1-octyl-indol-3-yl)isobenzofuran-1-one
• InChI: InChI=1S/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3
• InChI Key: XOEUNIAGBKGZLU-UHFFFAOYSA-N
• Exact Mass: 616.40287891
• Molecular Formula: C42H52N2O2
• Molecular Weight: 616.9
• SMILES: CCCCCCCCN1C(=C(C2=CC=CC=C21)C3(C4=CC=CC=C4C(=O)O3)C5=C(N(C6=CC=CC=C65)CCCCCCCC)C)C
• Topological: 36.2
• Monoisotopic Mass: 616.40287891
• Synonyms: 50292-95-0, 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-, EINECS 256-524-7, 3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)phthalide, DTXSID4068539, 3,3-Bis(N-octyl-2-methylindol-3-yl)phthalide, DTXCID3040809, 256-524-7, 3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)isobenzofuran-1(3H)-one, Pergascript Red 16, 3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one, MFCD09838640, Pergascript Red I 6B, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-1,3-dihydro-2-benzofuran-1-one, C42H52N2O2, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-1(3H)-Isobenzofuranone, 3,3′-Bis(1-n-octyl-2-methylindol-3-yl)phthalide, SCHEMBL311993, XOEUNIAGBKGZLU-UHFFFAOYSA-N, AKOS025311119, FP34055, AS-15347, SY316293, DB-071158, CS-0136835, NS00057943, D71199, 3,3-Bis(2-methyl-1-octyl-3-indolyl)isobenzofuran-1(3H)-one

Application

This specialized indole-phthalide hybrid compound finds application in organic electronics research due to its extended conjugated system and potential charge transport properties. Researchers utilize it as a building block for developing novel fluorescent probes and optoelectronic materials. The compound’s structural features make it of interest for studying aggregation-induced emission (AIE) phenomena. Additionally, it serves as a key intermediate in the synthesis of complex heterocyclic systems for materials science applications.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 115 of 117 companies (only 1.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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