dimethyl 2-((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)ethynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate | 1210518-75-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: dimethyl 2-((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)ethynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate
• CAS: 1210518-75-4
• 化学式: C₄₅H₃₈N₄O₅
• 分子量: 714.821
• InChiKey: HETNVNINNIPRLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.99
• 重原子数：
  54.0
• 可旋转键数：
  4.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  107.12
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  dimethyl 2-((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)ethynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-dicarboxylate 以 二氯甲烷 为溶剂， 生成
  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：

  3,6-二甲基哒嗪 、 dimethyl 2'-((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)ethynyl)spiro[cycloprop[2]ene-1,9'-fluorene]2,3-dicarboxylate 反应 12.0h， 以22%的产率得到dimethyl 2-((4-(5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl)phenyl)ethynyl)-2',4a'-dimethyl-4a'H-spiro[fluorene-9,5'-pyrrolo[1,2-b]pyridazine]-6',7'-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