29-[2,6-Di(propan-2-yl)phenyl]-7,14-diphenyl-29-azadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-icosaene-28,30-dione | 1400556-43-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 29-[2,6-Di(propan-2-yl)phenyl]-7,14-diphenyl-29-azadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-icosaene-28,30-dione
• 英文别名: 29-[2,6-di(propan-2-yl)phenyl]-7,14-diphenyl-29-azadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-icosaene-28,30-dione
• CAS: 1400556-43-5
• 化学式: C₆₆H₄₃NO₂
• 分子量: 882.073
• InChiKey: RPRYFNMTOCARSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17
• 重原子数：
  69
• 可旋转键数：
  5
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  5-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione 在 iron(III) chloride 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 反应 2.0h， 以74%的产率得到29-[2,6-Di(propan-2-yl)phenyl]-7,14-diphenyl-29-azadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,15.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-icosaene-28,30-dione
  参考文献：
  名称：

  [EN] TERRYLENE COMPOUNDS, PREPARATION THEREOF AND USE THEREOF IN ORGANIC SOLAR CELLS
  [FR] COMPOSÉS TERRYLÈNES, LEUR PRÉPARATION ET LEUR UTILISATION DANS DES CELLULES SOLAIRES ORGANIQUES

  摘要：

  本公开了一种化学式I的苝基化合物及其制备方法，其中R1、R2、R3和R4分别独立地选自氢和未取代或取代的烷基、芳基、噻吩基和寡硫代噻吩基；或者在R1、R2、R3和R4基团中至少有两个相邻基团，连同它们结合的苯环的碳原子，也可以是具有1、2、3、4、5、6、7或8个进一步环的融合环系统；以及与其结合的碳原子的A是一个融合的单环、双环、三环、四环、五环或六环环系统，可选地带有一个或多个独立选择的取代基。此外，还公开了一种有机太阳能电池，其具有至少一个有机给体材料与至少一个有机受体材料接触的光活性区域，其中光活性区域至少包含一个这样的苝基化合物。

  公开号：

  WO2012123888A1

文献信息

• TERRYLENE COMPOUNDS, PREPARATION THEREOF AND USE THEREOF IN ORGANIC SOLAR CELLS
  申请人：Könemann Martin

  公开号：US20120234380A1

  公开（公告）日：2012-09-20

  A terrylene compound of formula I: wherein R 1 to R 4 are each independently an unsubstituted or substituted alkyl, aryl, thiophenyl or oligothiophenyl group, or a hydrogen atom. Two adjacent radicals selected from R 1 to R 4 , together with the carbon atoms of the benzene ring to which they are bonded, may also form a fused ring system having 1 to 8 additional rings. With the carbon atoms to which it is bonded, A forms a fused monocyclic, dicyclic, tricyclic, tetracyclic, pentacyclic or hexacyclic ring system which optionally contains one or more independently selected substituents. A process for preparing the terrylene compound. An organic solar cell with a photoactive region including at least one organic donor material in contact with at least one organic acceptor material, the donor material and the acceptor material forming a donor-acceptor heterojunction, and the photoactive region including at least one such terrylene compound.

  公式I的苯基化合物：其中R1至R4分别独立地是未取代或取代的烷基、芳基、噻吩基或寡噻吩基，或氢原子。从R1至R4中选择的相邻基团，与它们结合的苯环的碳原子一起，也可以形成具有1至8个额外环的融合环系统。与它结合的碳原子一起，A形成一个融合的单环、双环、三环、四环、五环或六环系统，该系统可以选择性地包含一个或多个独立选择的取代基。一种制备苯基化合物的方法。一种有机太阳能电池，其光活性区域包括至少一种有机给体材料与至少一种有机受体材料接触，给体材料和受体材料形成给受体异质结，光活性区域包括至少一种这样的苯基化合物。
• [EN] TERRYLENE COMPOUNDS, PREPARATION THEREOF AND USE THEREOF IN ORGANIC SOLAR CELLS<br/>[FR] COMPOSÉS TERRYLÈNES, LEUR PRÉPARATION ET LEUR UTILISATION DANS DES CELLULES SOLAIRES ORGANIQUES
  申请人：BASF SE

  公开号：WO2012123888A1

  公开（公告）日：2012-09-20

  A terrylene compound of the formula I and processes for preparation thereof are disclosed, (I) in which R1, R2, R3 and R4 are each independently selected from hydrogen and in each case unsubstituted or substituted alkyl, aryl, thiophenyl and oligothiophenyl; or in each case at least two adjacent radicals selected from the R1, R2, R3 and R4 radicals, together with the carbon atoms of the benzene ring to which they are bonded, may also be a fused ring system having 1, 2, 3, 4, 5, 6, 7 or 8 further rings, and A with the carbon atoms to which it is bonded is a fused monocyclic, dicyclic, tricyclic, tetracyclic, pentacyclic or hexacyclic ring system which optionally bears one or more independently selected substituents. Further disclosed is an organic solar cell with a photoactive region which comprises at least one organic donor material in contact with at least one organic acceptor material, wherein the photoactive region comprises at least one such terrylene compound.

  本公开了一种化学式I的苝基化合物及其制备方法，其中R1、R2、R3和R4分别独立地选自氢和未取代或取代的烷基、芳基、噻吩基和寡硫代噻吩基；或者在R1、R2、R3和R4基团中至少有两个相邻基团，连同它们结合的苯环的碳原子，也可以是具有1、2、3、4、5、6、7或8个进一步环的融合环系统；以及与其结合的碳原子的A是一个融合的单环、双环、三环、四环、五环或六环环系统，可选地带有一个或多个独立选择的取代基。此外，还公开了一种有机太阳能电池，其具有至少一个有机给体材料与至少一个有机受体材料接触的光活性区域，其中光活性区域至少包含一个这样的苝基化合物。