(35Z)-4,5,13,14,22,23,31,32-octakis(octyloxy)-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-38,38-diol

• ChemBase编号: 158561
• 分子式: C96H146N8O10Si
• 平均质量: 1600.31954
• 单一同位素质量: 1599.09311944
• SMILES: c1c(c(cc2c1C1=NC2=Nc2n3c(N=C4c5c(cc(c(c5)OCCCCCCCC)OCCCCCCCC)C(=N4)N=c4n(c(=N1)c1c4cc(c(c1)OCCCCCCCC)OCCCCCCCC)[Si]3(O)O)c1c2cc(c(c1)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1cc2c(cc1OCCCCCCCC)c1n3c2N=C2N=C(c4c2cc(OCCCCCCCC)c(c4)OCCCCCCCC)N=c2n([Si]3(O)O)c(=NC3=NC(=N1)c1cc(OCCCCCCCC)c(cc31)OCCCCCCCC)c1c2cc(c(c1)OCCCCCCCC)OCCCCCCCC
• InChI: InChI=1S/C96H146N8O10Si/c1-9-17-25-33-41-49-57-107-81-65-73-74(66-82(81)108-58-50-42-34-26-18-10-2)90-97-89(73)99-93-77-69-85(111-61-53-45-37-29-21-13-5)86(112-62-54-46-38-30-22-14-6)70-78(77)95-101-91-75-67-83(109-59-51-43-35-27-19-11-3)84(110-60-52-44-36-28-20-12-4)68-76(75)92(98-91)102-96-80-72-88(114-64-56-48-40-32-24-16-8)87(113-63-55-47-39-31-23-15-7)71-79(80)94(100-90)104(96)115(105,106)103(93)95/h65-72,105-106H,9-64H2,1-8H3/b99-89-,99-93-,100-90-,100-94+,101-91-,101-95-,102-92+,102-96+
• InChIKey: BTLCKOZABRTZQK-RXLMKZMPSA-N

名称和登记号

名称

• IUPAC标准名: (35Z)-4,5,13,14,22,23,31,32-octakis(octyloxy)-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-38,38-diol
• IUPAC传统名: (35Z)-4,5,13,14,22,23,31,32-octakis(octyloxy)-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-38,38-diol
• 别名: 2,3,9,10,16,17,23,24-八(辛氧基)-29H,31H-酞菁二氢氧化硅; Silicon 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine dihydroxide

登记号

• CAS号: 118401-72-2
• MDL号: MFCD00674079
• PubChem SID: 24870076; 162252697
• PubChem CID: 5043462

理论计算性质

• Acid pKa: 6.2842145
• 质子受体: 16
• 质子供体: 2
• LogD (pH = 5.5): 25.437836
• LogD (pH = 7.4): 24.366339
• Log P: 25.5036
• 摩尔折射率: 472.0084 cm^3
• 极化性: 188.75224 Å^3
• 极化表面积: 201.5 Å^2
• 可自由旋转的化学键: 64
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C(lit.)
• 紫外吸收波长: λmax 682 nm

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 95%
• Empirical Formula (Hill Notation): C96H146N8O10Si