超萉
Superphenalene · CAS 196505-76-7
- 中文名
- 超萉
- 中文别名
- 暂无
- 英文名
- Superphenalene
- CAS
- 196505-76-7
- CID
- 16179567
- IUPAC 名称
- tetratriacontacyclo[48.4.4.413,14.442,47.329,31.26,56.249,57.119,23.124,28.132,36.137,41.05,55.054,58.459,60.469,70.476,77.371,73.211,61.265,68.010,62.018,74.046,66.063,93.064,87.067,90.072,83.075,82.078,92.079,95.080,85.081,84.086,94.088,89.091,96]hexanonaconta-1(54),2,4,6(62),7,9,11,13(77),14,16,18,20,22,24(72),25,27,29(71),30,32,34,36(68),37,39,41,43,45,47(63),48,50,52,55,57,59(96),60(93),61(91),64(87),65,67(90),69,73(82),74,76(81),78(92),79,83,85,88,94-octatetracontaene
名称与编号
- 中文名
- 超萉
- 中文别名
- 暂无
- 英文名
- Superphenalene
- CAS
- 196505-76-7
- CID
- 16179567
- IUPAC 名称
- tetratriacontacyclo[48.4.4.413,14.442,47.329,31.26,56.249,57.119,23.124,28.132,36.137,41.05,55.054,58.459,60.469,70.476,77.371,73.211,61.265,68.010,62.018,74.046,66.063,93.064,87.067,90.072,83.075,82.078,92.079,95.080,85.081,84.086,94.088,89.091,96]hexanonaconta-1(54),2,4,6(62),7,9,11,13(77),14,16,18,20,22,24(72),25,27,29(71),30,32,34,36(68),37,39,41,43,45,47(63),48,50,52,55,57,59(96),60(93),61(91),64(87),65,67(90),69,73(82),74,76(81),78(92),79,83,85,88,94-octatetracontaene
分子属性
- 分子式
- C96H30
- 分子量
- 1183.3 g/mol
- 精确质量
- 1183.238105792 Da
- 单同位素质量
- 1182.234750957 Da
- XLogP
- 29.5
- 极性表面积
- 0
- 氢键供体
- 0
- 氢键受体
- 0
- 可旋转键
- 0
- 重原子数
- 96
- 净电荷
- 0
- 结构复杂度
- 3000
结构标识
- InChIKey
- GJDYQJRSHRSMEZ-UHFFFAOYSA-N
- SMILES
- C1=CC2=C3C=CC=C4C3=C5C6=C2C(=C1)C7=C8C6=C9C1=C2C3=C(C=C1C8=CC=C7)C1=CC=CC6=C7C=CC=C8C7=C7C(=C61)C3=C1C3=C7C6=C8C=CC=C6C6=C3C3=C7C(=C6)C6=CC=CC8=C6C6=C7C7=C%10C%11=C(C=C4C4=C%11C%11=C(C9=C45)C2=C1C3=C%117)C1=CC=CC2=C3C=CC=C8C3=C6C%10=C21
- InChI
- InChI=1S/C96H30/c1-10-31-37-16-4-22-43-49-28-51-45-24-6-18-39-33-12-2-14-35-41-20-8-26-47-53-30-54-48-27-9-21-42-36-15-3-13-34-40-19-7-25-46-52-29-50-44-23-5-17-38-32(11-1)55(31)70-73(58(37)43)82-64(49)79-66(51)84-75(60(39)45)71(56(33)35)77(62(41)47)86-68(53)81-69(54)87-78(63(42)48)72(57(34)36)76(61(40)46)85-67(52)80-65(50)83(74(70)59(38)44)91(82)94-88(79)95(92(84)86)90(81)96(89(80)94)93(85)87/h1-30H