hexadecachloro-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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: 109864
• 分子式: C32Cl16CuN8
• 平均质量: 1127.19
• 单一同位素质量: 1118.45583242
• SMILES: Clc1c(Cl)c2c(c3=NC4=NC(=Nc5c6c(Cl)c(Cl)c(Cl)c(Cl)c6c6n5[Cu]n3c2=NC2=NC(=N6)c3c2c(c(c(c3Cl)Cl)Cl)Cl)c2c4c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
• Canonical SMILES: Clc1c2C3=Nc4n5[Cu]n6c(=NC(=N3)c2c(c(c1Cl)Cl)Cl)c1c(Cl)c(Cl)c(c(c1c6=NC1=NC(=Nc5c2c4c(Cl)c(c(c2Cl)Cl)Cl)c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl)Cl
• InChI: InChI=1S/C32Cl16N8.Cu/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38;/q-2;+2
• InChIKey: ABFKYPFPQRDCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexadecachloro-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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: hexadecachloro-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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 GREEN

登记号

• CAS号: 14832-14-5
• PubChem SID: 162095289
• PubChem CID: 26932

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 14.5508
• LogD (pH = 7.4): 14.5508
• Log P: 14.5508
• 摩尔折射率: 233.8296 cm^3
• 极化性: 95.568985 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