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: 150178
• 分子式: C32H18N8O2Si
• 平均质量: 574.62322
• 单一同位素质量: 574.13219839
• SMILES: c1cc2c3n4c(c2cc1)N=C1N=C(N=c2n(c(=NC5=NC(=N3)c3c5cccc3)c3c2cccc3)[Si]4(O)O)c2c1cccc2
• Canonical SMILES: O[Si]1(O)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H18N8O2Si/c41-43(42)39-29-21-13-5-6-14-22(21)31(39)37-27-19-11-3-4-12-20(19)28(34-27)38-32-24-16-8-7-15-23(24)30(40(32)43)36-26-18-10-2-1-9-17(18)25(33-26)35-29/h1-16,41-42H
• InChIKey: IKEIGECHKXPQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 二羟基硅酞菁; Silicon phthalocyanine dihydroxide

登记号

• CAS号: 19333-15-4
• MDL号: MFCD00192439
• PubChem SID: 24865379; 162244339
• PubChem CID: 4081430

理论计算性质

• Acid pKa: 6.28421
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 5.118664
• LogD (pH = 7.4): 4.04714
• Log P: 5.1844
• 摩尔折射率: 162.082 cm^3
• 极化性: 65.483086 Å^3
• 极化表面积: 127.66 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 672 nm

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 主要成分: Dye content, 75%
• Empirical Formula (Hill Notation): C32H18N8O2Si

详细说明

Sigma Aldrich - 406481

包装
500 mg in glass bottle