2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

• ChemBase编号: 110867
• 分子式: C32H18N8
• 平均质量: 514.53892
• 单一同位素质量: 514.16544262
• SMILES: [nH]1/c/2=N\C3=N/C(=N/c4c5ccccc5c([nH]4)/N=C/4\N=C(/N=c\1/c1c2cccc1)c1c4cccc1)/c1ccccc31
• Canonical SMILES: c1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cccc3)/N=C\2/N=C(/N=c/3\[nH]/c(=N\1)/c1ccccc31)c1c2cccc1
• InChI: InChI=1S/C32H18N8/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,(H2,33,34,35,36,37,38,39,40)
• InChIKey: IEQIEDJGQAUEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene; 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• IUPAC传统名: phthalocyanine
• 别名: 酞菁染料; Phthalocyanine; PHTHALOCYANINE, PLATINUM; PHTHALOCYANINE

登记号

• CAS号: 574-93-6
• EC号: 209-378-3
• MDL号: MFCD00005085
• PubChem SID: 162103058
• PubChem CID: 5282330

理论计算性质

• Acid pKa: 13.613623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.489162
• LogD (pH = 7.4): 6.489163
• Log P: 6.489163
• 摩尔折射率: 155.7314 cm^3
• 极化性: 62.18881 Å^3
• 极化表面积: 108.92 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: Crystalline
• 熔点: > 208°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

详细说明

MP Biomedicals - 05216700

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05222209

MP Biomedicals Rare Chemical collection