methoxysubphthalocyaninatoboron | 182575-03-7

• 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: methoxysubphthalocyaninatoboron
• 英文别名: Methoxysubphthalocyaninatobor；1-Methoxy-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),4,6,8,11,13,15,17,19,21,23,25,27-tetradecaene
• CAS: 182575-03-7
• 化学式: C₂₅H₁₅BN₆O
• 分子量: 426.245
• InChiKey: HDDVTNHGUABPRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.84
• 重原子数：
  33
• 可旋转键数：
  1
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  57.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  [1(3H)-异吲哚啉酮-3-基]乙酸 以 甲醇 为溶剂， 生成 methoxysubphthalocyaninatoboron
  参考文献：
  名称：

  三苯并亚卟啉：合成与表征。

  摘要：

  DOI：

  10.1002/anie.200503426

文献信息

• Triflate-Subphthalocyanines: Versatile, Reactive Intermediates for Axial Functionalization at the Boron Atom
  作者：Julia Guilleme、David González-Rodríguez、Tomas Torres

  DOI：10.1002/anie.201007240

  日期：2011.4.4

  On the leave: Easily generated triflate boron subphthalocyanines are highly activated universal substrates for efficient axial substitution reactions with oxygen, sulfur, nitrogen, and carbon nucleophiles (see picture).

  休假：容易产生的三氟甲磺酸硼亚酞菁硼是高度活化的通用底物，可与氧，硫，氮和碳亲核试剂进行有效的轴向取代反应（见图）。
• Structure and Some Properties of (Alkoxo)(subphthalocyaninato)boron(III)
  作者：Kuninobu Kasuga、Tsutomu Idehara、Makoto Handa、Yoichi Ueda、Takaji Fujiwara、Kimio Isa

  DOI：10.1246/bcsj.69.2559

  日期：1996.9

  A few (alkoxo)(subphthalocyaninato)boron(III) complexes, [BX(subpc)] (X = OMe, OEt, OBut, and OPh), were prepared and characterized. The molecular structure of [B(OEt)(subpc)] was determined by an X-ray structure analysis; the boron atom is situated 0.642 Å upward from the triangle plane of three isoindoline nitrogen atoms. The geometry of the boron atom is distorted tetrahedral, and the complex shows a wine-glass shape. The mass spectra showed that a part of the hydrogen atoms of the subphthalocyanine ring are displaced by the halogen atoms of boron trihalide or solvents. The complexes showed strong absorption bands at around 560 (Q band) and 300 nm (B band) in chloroform, respectively. The complexes decomposed in solution under irradiation with visible light. The first oxidative or reductive half-wave potential of [B(OEt)(subpc)] was observed at 1.06 V (vs. SCE) or −1.11 V, respectively.

  几种(烷氧基)(亚酞菁)硼(III)配合物，[BX(subpc)]（X = OMe, OEt, OBut, 和 OPh），被合成并进行了表征。[B(OEt)(subpc)]的分子结构通过X射线结构分析确定；硼原子位于三个异吲哚氮原子所构成的三角平面上方0.642 Å。硼原子的几何形状呈畸变四面体，且该配合物呈现出酒杯形状。质谱显示，亚酞菁环的部分氢原子被硼三卤化物或溶剂的卤素原子取代。在氯仿中，这些配合物在大约560 nm（Q带）和300 nm（B带）处表现出强吸收带。这些配合物在可见光照射下在溶液中分解。[B(OEt)(subpc)]的第一氧化或还原半波电位分别在1.06 V（相对于SCE）或−1.11 V处被观测到。