10-[4,5-Bis(2,4,6-trimethylphenoxy)anthracen-9-yl]-7,13-dithia-10-borapentacyclo[9.6.1.12,6.014,18.09,19]nonadeca-1(18),2(19),3,5,8,11,14,16-octaene | 1376608-01-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 10-[4,5-Bis(2,4,6-trimethylphenoxy)anthracen-9-yl]-7,13-dithia-10-borapentacyclo[9.6.1.12,6.014,18.09,19]nonadeca-1(18),2(19),3,5,8,11,14,16-octaene
• CAS: 1376608-01-3
• 化学式: C₄₈H₃₇BO₂S₂
• 分子量: 720.764
• InChiKey: SATTVJOJIHKNNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.35
• 重原子数：
  53.0
• 可旋转键数：
  5.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  10-[4,5-Bis(2,4,6-trimethylphenoxy)anthracen-9-yl]-7,13-dithia-10-borapentacyclo[9.6.1.12,6.014,18.09,19]nonadeca-1(18),2(19),3,5,8,11,14,16-octaene 在 FeCl₃ 作用下， 以 四氢呋喃 、 硝基甲烷 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Polycyclic π-Electron System with Boron at Its Center

  摘要：

  We disclose a new planarized triarylborane in which the tri-coordinated boron atom is embedded in a fully fused polycyclic pi-conjugated skeleton. The compound shows high stability toward oxygen, water, and silica gel, despite the absence of steric protection around the B atom. Reflecting the electron-donating character of the pi-skeleton and the electron-accepting character of the B atom, this compound shows broad absorption bands that cover the entire visible region and a fluorescence in the visible/near-IR region. In addition, this compound shows dramatic property changes upon formation of a tetra-coordinated borate, such as thermochromic behavior in the presence of pyridine.

  DOI：

  10.1021/ja3036042
• 作为产物：
  描述：

  [4,5-bis(2,4,6-trimethylphenoxy)-9-anthryl]dimethoxyborane 在 n-C₄H₉Li 、 ((CH₃)3Si)3SiH 、 1,1'-azobis(cyclohexanecarbonitrile) 作用下， 以 乙醚 、 甲苯 为溶剂， 生成 10-[4,5-Bis(2,4,6-trimethylphenoxy)anthracen-9-yl]-7,13-dithia-10-borapentacyclo[9.6.1.12,6.014,18.09,19]nonadeca-1(18),2(19),3,5,8,11,14,16-octaene
  参考文献：
  名称：

  Polycyclic π-Electron System with Boron at Its Center

  摘要：

  We disclose a new planarized triarylborane in which the tri-coordinated boron atom is embedded in a fully fused polycyclic pi-conjugated skeleton. The compound shows high stability toward oxygen, water, and silica gel, despite the absence of steric protection around the B atom. Reflecting the electron-donating character of the pi-skeleton and the electron-accepting character of the B atom, this compound shows broad absorption bands that cover the entire visible region and a fluorescence in the visible/near-IR region. In addition, this compound shows dramatic property changes upon formation of a tetra-coordinated borate, such as thermochromic behavior in the presence of pyridine.

  DOI：

  10.1021/ja3036042