3,22-Didodecyl-12,13-diphenyl-7,18-dithia-3,11,14,22-tetrazahexacyclo[14.6.0.02,9.04,8.010,15.017,21]docosa-1,4(8),5,9,11,13,15,17(21),19-nonaene | 1335290-15-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3,22-Didodecyl-12,13-diphenyl-7,18-dithia-3,11,14,22-tetrazahexacyclo[14.6.0.02,9.04,8.010,15.017,21]docosa-1,4(8),5,9,11,13,15,17(21),19-nonaene
• 英文别名: 3,22-didodecyl-12,13-diphenyl-7,18-dithia-3,11,14,22-tetrazahexacyclo[14.6.0.02,9.04,8.010,15.017,21]docosa-1,4(8),5,9,11,13,15,17(21),19-nonaene
• CAS: 1335290-15-7
• 化学式: C₅₂H₆₄N₄S₂
• 分子量: 809.239
• InChiKey: RTUNTKFHDUTUKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.9
• 重原子数：
  58
• 可旋转键数：
  24
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  92.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,7-二溴-5,6-二硝基苯并[c][1,2,5]噻二唑 在 bis-triphenylphosphine-palladium(II) chloride 、 对甲苯磺酸 、 potassium iodide 、 potassium hydroxide 、 锌 、 亚磷酸三乙酯 作用下， 以 四氢呋喃 、 氯仿 、 溶剂黄146 、 二甲基亚砜 、 邻二氯苯 为溶剂， 反应 48.25h， 生成 3,22-Didodecyl-12,13-diphenyl-7,18-dithia-3,11,14,22-tetrazahexacyclo[14.6.0.02,9.04,8.010,15.017,21]docosa-1,4(8),5,9,11,13,15,17(21),19-nonaene
  参考文献：
  名称：

  Thieno[3,2-b]pyrrolo Donor Fused with Benzothiadiazolo, Benzoselenadiazolo and Quinoxalino Acceptors: Synthesis, Characterization, and Molecular Properties

  摘要：

  Nitrogen-bridged donor acceptor multifused dithienopyrrolobenzothladiazole (DTPBT) and dibenzothiadiazolopyrrolothlophene (DBTPT) were successfully synthesized by intramolecular Cadogan annulation. The electron-deficient benzothiadiazole unit In DTPBT can be converted to benzoselenadiazole and quinoxaline moieties through reduction/cyclization to generate dithienopyrrolobenzoselenadiazole (DTPBSe) and dithienopyrroloquinoxaline (DTPQX), respectively. The nitrogen atoms function as the bridges for covalent planarization to induce intermolecular interaction and intramolecular charge transfer.

  DOI：

  10.1021/ol202199v

文献信息

• Thieno[3,2-<i>b</i>]pyrrolo Donor Fused with Benzothiadiazolo, Benzoselenadiazolo and Quinoxalino Acceptors: Synthesis, Characterization, and Molecular Properties
  作者：Yen-Ju Cheng、Chiu-Hsiang Chen、Yu-Ju Ho、Shu-Wei Chang、Henryk A. Witek、Chain-Shu Hsu

  DOI：10.1021/ol202199v

  日期：2011.10.21

  Nitrogen-bridged donor acceptor multifused dithienopyrrolobenzothladiazole (DTPBT) and dibenzothiadiazolopyrrolothlophene (DBTPT) were successfully synthesized by intramolecular Cadogan annulation. The electron-deficient benzothiadiazole unit In DTPBT can be converted to benzoselenadiazole and quinoxaline moieties through reduction/cyclization to generate dithienopyrrolobenzoselenadiazole (DTPBSe) and dithienopyrroloquinoxaline (DTPQX), respectively. The nitrogen atoms function as the bridges for covalent planarization to induce intermolecular interaction and intramolecular charge transfer.