(1Z,13Z,25Z,37Z)-12,24,36,48-tetrazatridecacyclo[44.2.1.110,13.122,25.134,37.02,11.03,8.014,23.015,20.026,35.027,32.038,47.039,44]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene

• 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: (1Z,13Z,25Z,37Z)-12,24,36,48-tetrazatridecacyclo[44.2.1.110,13.122,25.134,37.02,11.03,8.014,23.015,20.026,35.027,32.038,47.039,44]dopentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene
• 化学式: C₄₈H₂₈N₄
• 分子量: 660.8
• InChiKey: IXBPIPHBGHEOTE-SDLHUVDUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  52
• 可旋转键数：
  0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  49.4
• 氢给体数：
  0
• 氢受体数：
  4

文献信息

• CYCLIC COMPOUNDS AND THE USE THEREOF AS LIGHT ABSORBERS, LIGHT EMITTERS, OR COMPLEX LIGANDS
  申请人：Könemann Martin

  公开号：US20110028730A1

  公开（公告）日：2011-02-03

  The use of cyclic compounds of the formula (I) where n is a number in the range from 1 to 7, X—Y—Z, in each case independently of one another, is O—C═N, N═C—O, NR 5 —C═N, N═C—NR 5 , N + R 5 2 —C═N, N═C—N + R 5 2 , O—C═N + R 5 , N + R 5 ═C—O, S—C═N + R 5 , N + R 5 ═C—S, S—C═N, N═C—S, R 1 , R 2 and R 3 each independently are, for example, H or a substituent or corresponding heterocyclic compounds in which at least one group —CR 1 ═, —CR 2 ═, CR 3 ═ is replaced by —N, R 5 in each case independently are, for example, H or a substituent R 7 in each case independently of one another, are H, C 1-12 -alkyl or C 6-12 -aryl, or metal complexes of the cyclic compounds or complexes of the cyclic compounds with mineral acids, chloride, sulfate, bisulfate, phosphate, hydrogen phosphate, nitrate, BF 4 − or methanesulfonate being present as opposite ions X − in the case of cationic cyclic structures, as light absorbers, materials for hole injection layers in OLEDs, light-emitting compounds in OLED, phase-transfer catalysts or synergistic agents for the dispersing of pigments or for optical data storage, is described.

  本发明涉及使用公式（I）中的环状化合物，其中n是1至7之间的数字，X—Y—Z在每种情况下互相独立，分别为O—C═N，N═C—O，NR5—C═N，N═C—NR5，N+R52—C═N，N═C—N+R52，O—C═N+R5，N+R5═C—O，S—C═N+R5，N+R5═C—S，S—C═N，N═C—S，R1、R2和R3各自独立地是H或取代基，或相应的杂环化合物，其中至少有一个基团—CR1═，—CR2═，CR3═被取代为—N，R5在每种情况下独立地是H或取代基R7，互相独立地为H，C1-12-烷基或C6-12-芳基，或金属配合物的环状化合物或与矿酸，氯化物，硫酸盐，双硫酸盐，磷酸盐，氢磷酸盐，硝酸盐，BF4−或甲烷磺酸盐形成相反离子X−的复合物存在于阳离子环状结构中，作为光吸收剂，OLED中的空穴注入层材料，OLED中的发光化合物，相转移催化剂或用于分散颜料或光学数据存储的协同剂。