Isoquinoline, 3-(5,6,7,8-tetrahydro-1-naphthalenyl)- | 949095-99-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: Isoquinoline, 3-(5,6,7,8-tetrahydro-1-naphthalenyl)-
• 英文别名: 3-(5,6,7,8-tetrahydronaphthalen-1-yl)isoquinoline
• CAS: 949095-99-2
• 化学式: C₁₉H₁₇N
• 分子量: 259.3
• InChiKey: LAZKKBORNFOQSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  1

文献信息

• METAL COMPLEX, POLYMER COMPOUND, AND DEVICE CONTAINING IT
  申请人：Akino Nobuhiko

  公开号：US20090043064A1

  公开（公告）日：2009-02-12

  A metal complex having a structure of the following general formula (1): (wherein, X 1 and X 2 represent independently a carbon atom or nitrogen atom. Bonds represented by X 1 C and X 2 N are a single bond or double bond. M represents a transition metal atom. A dihedral angle defined by a plane containing a structure represented by C X 1 —X 2 and a plane containing a structure represented by X 1 —X 2 N is 9° to 16°, and the proportion of the sum of squares of orbital coefficients of the outermost d orbital of the metal atom M, in the highest occupied molecular orbital of the metal complex, occupying with respect to the sum of squares of all atom orbital coefficients, is divided by an energy difference S 1 −T 1 between the lowest excitation singlet energy S 1 and the lowest excitation triplet energy T 1 of the metal complex, to give a value of 200 to 600%/eV.).

  具有以下一般式（1）结构的金属配合物：（其中，X1和X2分别表示碳原子或氮原子。由X1C和X2N表示的键是单键或双键。M代表过渡金属原子。由包含CX1-X2结构的平面和包含X1-X2N结构的平面定义的二面角为9°至16°，并且金属配合物的最高占据分子轨道中最外层d轨道系数的平方和占所有原子轨道系数平方和的比例，除以金属配合物的最低激发单重态能S1和最低激发三重态能T1之间的能量差S1-T1，得到200至600％/eV的值。）