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(34),30,32,35-nonadecaene

• ChemBase编号: 109635
• 分子式: C32H16CuN8
• 平均质量: 576.06904
• 单一同位素质量: 575.07939005
• SMILES: [Cu]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2c6cccc2)n15)c1ccccc41
• Canonical SMILES: c1ccc2c(c1)C1=NC2=Nc2c3ccccc3c3n2[Cu]n2c(=N1)c1ccccc1c2=NC1=NC(=N3)c2c1cccc2
• InChI: InChI=1S/C32H16N8.Cu/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: XCJYREBRNVKWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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(34),30,32,35-nonadecaene; (9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• IUPAC传统名: 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(34),30,32,35-nonadecaene; (9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[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-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• 别名: 酞菁铜(II); COPPER PHTHALOCYANINE; C.I. 74160; Pigment Blue 15; Copper(II) phthalocyanine

登记号

• CAS号: 147-14-8
• EC号: 205-685-1
• MDL号: MFCD00010719
• Beilstein号: 4121848
• 默克索引号: 142520
• PubChem SID: 162095195
• PubChem CID: 8978

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.2627993
• LogD (pH = 7.4): 6.2628
• Log P: 6.2628
• 摩尔折射率: 156.9528 cm^3
• 极化性: 64.4764 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

理化性质

• 外观: Powder
• 熔点: 350°C

安全信息

• RTECS编号: GL8510000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 危险公开号: R:36/37/38-58
• 安全公开号: S:20-25-26-37/39-61
• TSCA收录: 是

详细说明

MP Biomedicals - 05211962

MP Biomedicals Rare Chemical collection