8-[4,5-Bis(decylsulfanyl)-1,3-dithiol-2-ylidene]-7,9-dithia-3,13-diazaheptacyclo[13.10.2.02,14.04,12.06,10.019,27.022,26]heptacosa-1(25),2,4,6(10),11,13,15,17,19(27),20,22(26),23-dodecaene | 1326761-44-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 8-[4,5-Bis(decylsulfanyl)-1,3-dithiol-2-ylidene]-7,9-dithia-3,13-diazaheptacyclo[13.10.2.02,14.04,12.06,10.019,27.022,26]heptacosa-1(25),2,4,6(10),11,13,15,17,19(27),20,22(26),23-dodecaene
• 英文别名: 8-[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]-7,9-dithia-3,13-diazaheptacyclo[13.10.2.02,14.04,12.06,10.019,27.022,26]heptacosa-1(25),2,4,6(10),11,13,15,17,19(27),20,22(26),23-dodecaene
• CAS: 1326761-44-7
• 化学式: C₄₆H₅₂N₂S₆
• 分子量: 825.328
• InChiKey: YMFGECVYZYSKKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.2
• 重原子数：
  54
• 可旋转键数：
  20
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  178
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5,6-diamino-2-[4,5-bis(decylthio)-1,3-dithio-2-ylidene]-benzo[d]-1,3-dithiole 、 芘-4,5-二酮 在 溶剂黄146 作用下， 反应 3.0h， 以90%的产率得到8-[4,5-Bis(decylsulfanyl)-1,3-dithiol-2-ylidene]-7,9-dithia-3,13-diazaheptacyclo[13.10.2.02,14.04,12.06,10.019,27.022,26]heptacosa-1(25),2,4,6(10),11,13,15,17,19(27),20,22(26),23-dodecaene
  参考文献：
  名称：

  A Novel Conjugated Donor-Acceptor System Based on Tetrathiafulvalene Merging Pyrene Unit: Synthesis, Physical Properties and Theoretical Calculations

  摘要：

  A novel conjugated donor-acceptor compound (1) based on tetrathiafulvalene has been synthesized and fully characterized. Intramolecular charge transfer (ICT) in compound 1, arising from HOMO-LUMO singlet transitions, has been experimentally evidenced through absorption/fluorescence spectra and theoretical calculations.

  DOI：

  10.3987/com-11-12177

文献信息

• A Novel Conjugated Donor-Acceptor System Based on Tetrathiafulvalene Merging Pyrene Unit: Synthesis, Physical Properties and Theoretical Calculations
  作者：Chunyang Jia、Jiaqiang Zhang、Ligong Zhang、Xiaojun Yao

  DOI：10.3987/com-11-12177

  日期：——

  A novel conjugated donor-acceptor compound (1) based on tetrathiafulvalene has been synthesized and fully characterized. Intramolecular charge transfer (ICT) in compound 1, arising from HOMO-LUMO singlet transitions, has been experimentally evidenced through absorption/fluorescence spectra and theoretical calculations.