chloro-[2,9,16-trinitro-7,12:14,19-diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato-(2)-κN(22),κN(23),κN(24)]boron(III) | 173866-27-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: chloro-[2,9,16-trinitro-7,12:14,19-diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato-(2)-κN(22),κN(23),κN(24)]boron(III)
• 英文别名: 1-Chloro-6,15,24-trinitro-11,20,29,30,31-pentaza-2-azonia-1-boranuidanonacyclo[17.10.1.13,28.02,10.04,9.012,30.013,18.021,29.022,27]hentriaconta-2(10),3(31),4(9),5,7,11,13(18),14,16,19,21,23,25,27-tetradecaene
• CAS: 173866-27-8
• 化学式: C₂₄H₉BClN₉O₆
• 分子量: 565.656
• InChiKey: QZKVYWPIAOXTAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  41
• 可旋转键数：
  0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  186
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4-硝基邻苯二甲腈 、 三氯化硼 以 对二甲苯 为溶剂， 反应 0.5h， 生成 chloro-[2,9,17-trinitro-7,12:14,19-diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato-(2)-κN(22),κN(23),κN(24)]boron(III) 、 chloro-[2,9,16-trinitro-7,12:14,19-diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato-(2)-κN(22),κN(23),κN(24)]boron(III)
  参考文献：
  名称：

  解决与荧光成像有关的亚酞菁和亚萘菁特征

  摘要：

  一系列新的合成亚酞菁具有结构特征，旨在允许荧光激活或吸收带向着近红外窗口的红移，这与光学成像有关。报道了四种亚酞菁的X射线衍射研究。报道了对亚萘酞菁和可活化的亚酞菁前荧光团的荧光光谱研究。

  DOI：

  10.1016/j.tet.2018.01.029

文献信息

• Structural Modulation of the Dipolar−Octupolar Contributions to the NLO Response in Subphthalocyanines
  作者：Christian G. Claessens、David González-Rodríguez、Tomás Torres、Guillermo Martín、Fernando Agulló-López、Isabelle Ledoux、Joseph Zyss、Victor R. Ferro、José M. García de la Vega

  DOI：10.1021/jp045322u

  日期：2005.3.1

  ySecond order nonlinear optical properties of a series of trinitrosubphthalocyanine (SubPc) isomers were studied experimentally by electric field induced second harmonic (EFISH) generation and hyper Rayleigh scattering (HRS). These experimental values were compared to the ones obtained theoretically employing both sum over states (SOS) and finite field (FF) methods. From these studies, it was shown that the dipolar contributions to the beta tensor are very much dependent on the substitution pattern at the periphery of the subphthalocyanine macrocycle, whereas the octupolar contributions remain mostly unchanged. Consequently, it was deduced that SubPc is extremely well Suited for the decoupling of octupolar and dipolar contribution to the NLO response.