9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

• ChemBase编号: 150221
• 分子式: C32H22N8Zn
• 平均质量: 583.95068
• 单一同位素质量: 582.12588474
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Zn]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Zn]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
• InChI: InChI=1S/C32H22N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16,33,36-40H;/q-2;+2
• InChIKey: HWGBIYRHUYSAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• IUPAC传统名: 9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• 别名: 酞菁 锌盐; 酞菁锌; Phthalocyanine zinc salt; Zinc phthalocyanine

登记号

• CAS号: 14320-04-8
• EC号: 238-262-5
• MDL号: MFCD00041955
• Beilstein号: 4121852
• PubChem SID: 24860701; 24890310; 162244382
• PubChem CID: 71311454

理论计算性质

• Acid pKa: 13.665797
• 质子受体: 0
• 质子供体: 6
• LogD (pH = 5.5): 6.7276
• LogD (pH = 7.4): 6.7275996
• Log P: 6.7276
• 摩尔折射率: 151.5446 cm^3
• 极化性: 66.28717 Å^3
• 极化表面积: 104.6 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 701 nm
• 轨道能量: HOMO 5.17 eV (CV); LUMO 3.78 eV (CV)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥90% (Zn)
• 级别: technical
• 主要成分: Dye content, 97%
• OPV Device Performance: ITO/ZnPc:P60 (1:1)/Bphen/Ag1• Short-circuit current density (Jsc): 11.7 mA/cm2• Open-circuit voltage (Voc): 0.54 V• Fill Factor (FF): 0.62• Power Conversion Efficiency (PCE): 3.9 %
• Empirical Formula (Hill Notation): C32H16N8Zn

详细说明

Sigma Aldrich - 341169

包装
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 96490

Other Notes
近期发现 Zn-Pc 可用作光敏剂，适用于光动力疗法。1