lithium 5,9,14,18,23,27,32,36-octa-n-butoxy-2,3-naphthalocyanine | 1115921-12-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: lithium 5,9,14,18,23,27,32,36-octa-n-butoxy-2,3-naphthalocyanine
• 英文别名: lithium 5,9,14,18,23,27,32,36-octa-n-butoxy-2,3-naphthalocyanine radical
• CAS: 1115921-12-4
• 化学式: C₈₀H₈₈LiN₈O₈
• 分子量: 1296.57
• InChiKey: BFAOJBHYIACMSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  5,9,14,18,23,27,32,36-八丁氧基-2,3-萘甲醛花菁 在 戊醇 、 lithium 作用下， 反应 3.0h， 以81%的产率得到lithium 5,9,14,18,23,27,32,36-octa-n-butoxy-2,3-naphthalocyanine
  参考文献：
  名称：

  Nanoparticulate probe for in vivo monitoring of tissue oxygenation

  摘要：

  一种新型的微纳米级顺磁自旋探针类别，特别适用于磁共振成像技术，包括电子顺磁共振（EPR）和磁共振成像（MRI）。这些探针是以酞菁锂为衍生物化合物。同时提供了包含酞菁锂衍生物探针的悬浮液和乳液。此外，还提供了非侵入性方法，用于测量特定组织、器官或细胞内或外的氧浓度、氧分压、氧代谢和一氧化氮浓度。

  公开号：

  US20050203292A1

文献信息

• A New Tetragonal Crystalline Polymorph of Lithium Octa-<i>n</i>-Butoxy-Naphthalocyanine (LiNc-BuO) Radical: Structural, Magnetic and Oxygen-Sensing Properties
  作者：Ramasamy P. Pandian、Nandyala P. Raju、Judith C. Gallucci、Patrick M. Woodward、Arthur J. Epstein、Periannan Kuppusamy

  DOI：10.1021/cm101733h

  日期：2010.12.14

  The single-crystal structure, paramagnetic, and oxygen-sensing characteristics of a new tetragonal polymorph of lithium octa-n-butoxynaphthalocyanine, LiNc-BuO (T-g), is reported. The compound was synthesized as fine, diamond-shaped, neutral radical crystals by reacting octa-n-butoxynaphthalocyanine (Nc-BuO) with lithium metal in n-butanol. Single-crystal X-ray diffraction analysis revealed a saddle-shaped conformation of the molecule with a crystallographic 2-fold rotation axis in a tetragonal unit cell. This represents the first single-crystal, structurally characterized, lithium naphthalocyanine complex. Unlike the triclinic polymorph of LiNc-BuO (Pandian, et al. J. Mater. Chem. 2006, 16, 3609), the tetragonal (T-g) form of LiNc-BuO did not show the presence of large open channels in the crystalline packing. The magnetic susceptibility and EPR spectroscopic properties were in agreement with the X-ray crystal structure showing the existence of a high degree of spin exchange in the crystalline system. The effective magnetic moment calculated for the LiNc-BuO (T-g) was 1.56 mu B per formula unit, which was smaller than the expected value of 1.73 mu B for a spin system with S = 1/2. The crystals showed a single, sharp EPR spectrum with an unusually low line width of 20 +/- 5 mG under anoxic conditions. The EPR line width was linearly dependent on partial pressure of oxygen (pO(2)) in the range 0-760 mmHg, with a sensitivity of 4.54 +/- 0.50 mG/mmHg. The LiNc-BuO (T-g) crystals possess several desirable properties for use as a probe for EPR oximetry.