9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene

• ChemBase编号: 112021
• 分子式: C32H16N8Zn
• 平均质量: 577.90304
• 单一同位素质量: 576.07893455
• SMILES: [Zn]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2ccccc62)n15)c1ccccc41
• Canonical SMILES: c1ccc2c(c1)C1=NC2=Nc2c3ccccc3c3n2[Zn]n2c(=N1)c1ccccc1c2=NC1=NC(=N3)c2c1cccc2
• InChI: InChI=1S/C32H16N8.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;/h1-16H;/q-2;+2
• InChIKey: PODBBOVVOGJETB-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^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• IUPAC传统名: 9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• 别名: PHTHALOCYANINE, ZINC

登记号

• CAS号: 14320-04-8
• PubChem SID: 162096678
• PubChem CID: 2735172

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9627995
• LogD (pH = 7.4): 5.9628
• Log P: 5.9628
• 摩尔折射率: 156.9528 cm^3
• 极化性: 64.5366 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N)
• 危险公开号: R:15-17-58
• 安全公开号: S:7/8-61

详细说明

MP Biomedicals - 05222231

MP Biomedicals Rare Chemical collection