6-(4-(dimethylamino)phenyl)-6-phenylfulvene | 4855-52-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-(4-(dimethylamino)phenyl)-6-phenylfulvene
• 英文别名: 6-<4-Dimethylamino-phenyl>-6-phenyl-fulven；6,6-p-Dimethylamino-diphenyl-fulven；4-[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]-N,N-dimethylaniline
• CAS: 4855-52-1
• 化学式: C₂₀H₁₉N
• 分子量: 273.378
• InChiKey: DGMKPSXJCNGIJB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  以 丙酮 为溶剂， 生成 6-(4-(dimethylamino)phenyl)-6-phenylfulvene
  参考文献：
  名称：

  Nesmeyanov, A. N.; Sazonova, V. A.; Zudkova, G. I., Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1966, p. 1949 - 1951

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Fe: Org.Verb.A4, 5.1.4.3.4, page 130 - 138
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Fe: Org.Verb.A4, 5.1.4.1.3.5, page 56 - 69
  作者：

  DOI：——

  日期：——
• Structural Effects of C₆ Substitution in 6-(4-(Dimethylamino)phenyl)fulvenes
  作者：Matthew L. Peterson、Jeffrey T. Strnad、Thomas P. Markotan、Carl A. Morales、Donald V. Scaltrito、Stuart W. Staley

  DOI：10.1021/jo990931x

  日期：1999.12.1

  The single-crystal X-ray structures of 6-(4-(dimethylamino)phenyl)-6-methylfulvene (2) and of two polymorphs of 6-(4-(dimethylamino)phenyl)-6-phenylfulvene (3(P2(1)/c) and 3(Pca2(1))) have been determined and the structures of a series of 6-arylfulvenes (1-8) have been optimized at the HF/6-31G level. Analysis of these structures reveals how resonance and crystal lattice effects influence the degree of coplanarity between the aryl and fulvene rings. The torsional angles at the aryl-fulvene bonds are significantly larger in the optimized structures than in the X-ray structures. Natural bond orbital pi charges and dipole moments calculated for the X-ray and optimized structures show that the crystalline environment enhances molecular polarization. Qualitative responses for second harmonic generation in powder samples have been observed in 2, 3(Pca2(1)), and 5. Compounds 2 and 3(Pca2(1)) have similar packing motifs despite packing in different space groups.
• Nesmeyanov, A. N.; Sazonova, V. A.; Drozd, V. N., Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1965, p. 2029 - 2031
  作者：Nesmeyanov, A. N.、Sazonova, V. A.、Drozd, V. N.、Rodionova, N. A.、Zudkova, G. I.

  DOI：——

  日期：——
• Nesmeyanov, A. N.; Zudkova, G. I.; Sazonova, V. A., Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1969, p. 1074 - 1076
  作者：Nesmeyanov, A. N.、Zudkova, G. I.、Sazonova, V. A.

  DOI：——

  日期：——