38,38-bis[(trihexylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene

• ChemBase编号: 158573
• 分子式: C68H94N8O2Si3
• 平均质量: 1139.78286
• 单一同位素质量: 1138.68075388
• SMILES: CCCCCC[Si](O[Si]1(n2c3=NC4=NC(=Nc5n1c(c1c5cccc1)N=C1N=C(N=c2c2c3cccc2)c2c1cccc2)c1c4cccc1)O[Si](CCCCCC)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC
• Canonical SMILES: CCCCCC[Si](O[Si]1(O[Si](CCCCCC)(CCCCCC)CCCCCC)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1)(CCCCCC)CCCCCC
• InChI: InChI=1S/C68H94N8O2Si3/c1-7-13-19-33-47-79(48-34-20-14-8-2,49-35-21-15-9-3)77-81(78-80(50-36-22-16-10-4,51-37-23-17-11-5)52-38-24-18-12-6)75-65-57-43-29-30-44-58(57)67(75)73-63-55-41-27-28-42-56(55)64(70-63)74-68-60-46-32-31-45-59(60)66(76(68)81)72-62-54-40-26-25-39-53(54)61(69-62)71-65/h25-32,39-46H,7-24,33-38,47-52H2,1-6H3
• InChIKey: DAZFUTVFZFQRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 38,38-bis[(trihexylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• IUPAC传统名: 38,38-bis[(trihexylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-siladecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• 别名: 硅(IV)酞菁二(三己基甲硅烷基氧化物); Silicon(IV) phthalocyanine bis(trihexylsilyloxide)

登记号

• CAS号: 92396-89-9
• MDL号: MFCD00209612
• PubChem SID: 24866799; 162252709
• PubChem CID: 5148142

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 21.344599
• LogD (pH = 7.4): 21.3446
• Log P: 21.3446
• 摩尔折射率: 332.6206 cm^3
• 极化性: 137.93404 Å^3
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 34
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 175-177 °C(lit.)
• 紫外吸收波长: λmax 669 nm

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 98%
• Empirical Formula (Hill Notation): C68H94N8O2Si3