6,18-Dibromo-3,21-didodecyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene | 1335290-12-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 6,18-Dibromo-3,21-didodecyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
• 英文别名: 6,18-dibromo-3,21-didodecyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
• CAS: 1335290-12-4
• 化学式: C₃₈H₅₂Br₂N₄S₃
• 分子量: 820.864
• InChiKey: VPAUSXHDBGWGPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.2
• 重原子数：
  47
• 可旋转键数：
  22
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  120
• 氢给体数：
  0
• 氢受体数：
  5

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 、 N-溴代丁二酰亚胺(NBS) 、 potassium iodide 、 potassium hydroxide 、 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 34.0h， 生成 6,18-Dibromo-3,21-didodecyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
  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.