5,5'-(4,4'-(9-diazo-9H-fluoren-2,7-diyl)bis(ethyne-2,1-diyl)bis(4,1-phenylene))bis(2-(4-tert-butyphenyl)-1,3,4-oxadiazole) | 1210518-91-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5,5'-(4,4'-(9-diazo-9H-fluoren-2,7-diyl)bis(ethyne-2,1-diyl)bis(4,1-phenylene))bis(2-(4-tert-butyphenyl)-1,3,4-oxadiazole)
• CAS: 1210518-91-4
• 化学式: C₅₃H₄₀N₆O₂
• 分子量: 792.94
• InChiKey: ISEKIDFVDDQXJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.56
• 重原子数：
  61.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  114.24
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5,5'-(4,4'-(9-diazo-9H-fluoren-2,7-diyl)bis(ethyne-2,1-diyl)bis(4,1-phenylene))bis(2-(4-tert-butyphenyl)-1,3,4-oxadiazole) 、 丁炔二酸二甲酯 以 乙醚 为溶剂， 反应 12.0h， 以40%的产率得到dimethyl 2,7-bis((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)ethynyl)spito[fluorene-9,3'-pyrazole]-4',5'-dicarboxylate
  参考文献：
  名称：

  Photochromism of dihydroindolizines. Part XVI: first attempts toward molecular wires comprising photochromic dihydro 5-azaindolizines and π-extended ethynyl and butadiynyl oxadiazole derivatives

  摘要：

  Eight new photochromic dihydro, 5-azaindolizines (DHAIs) linked with 2,5-diaryl-1,3,4-oxadiazole (OXD) derivatives containing terminal ethynes and butadiyne substituents on the fluorene part of the DHAI skeleton are synthesized via palladium-mediated coupling reaction pathways. Irradiation of the DHAI-OXD derivatives with polychromatic light affords red- and green-colored betaines. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.11.117
• 作为产物：
  描述：

  5,5'-(4,4'-(9-hydrazono-9H-fluoren-2,7-diyl)bis(ethyne-2,1-diyl)bis(4,1-phenylene))bis(2-(4-tert-butyphenyl)-1,3,4-oxadiazole) 在 manganese(IV) oxide 作用下， 以 乙醚 为溶剂， 反应 9.0h， 以29%的产率得到5,5'-(4,4'-(9-diazo-9H-fluoren-2,7-diyl)bis(ethyne-2,1-diyl)bis(4,1-phenylene))bis(2-(4-tert-butyphenyl)-1,3,4-oxadiazole)
  参考文献：
  名称：

  Photochromism of dihydroindolizines. Part XVI: first attempts toward molecular wires comprising photochromic dihydro 5-azaindolizines and π-extended ethynyl and butadiynyl oxadiazole derivatives

  摘要：

  Eight new photochromic dihydro, 5-azaindolizines (DHAIs) linked with 2,5-diaryl-1,3,4-oxadiazole (OXD) derivatives containing terminal ethynes and butadiyne substituents on the fluorene part of the DHAI skeleton are synthesized via palladium-mediated coupling reaction pathways. Irradiation of the DHAI-OXD derivatives with polychromatic light affords red- and green-colored betaines. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.11.117