4,13,22,31-tetraphenoxy-9,18,27,36,37,39,40,41-octaaza-38-nickeladecacyclo[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: 137907
• 分子式: C56H38N8NiO4
• 平均质量: 945.64552
• 单一同位素质量: 944.23694464
• SMILES: c1ccc(cc1)Oc1ccc2c(c1)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Ni]n1c2Nc1[nH]c(N5)c2c1cc(cc2)Oc1ccccc1)Oc1ccccc1)c1c3ccc(c1)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)Oc3ccccc3)Nc3n4[Ni]n1c2Nc1[nH]c(c2c1cc(cc2)Oc1ccccc1)Nc4c1c3ccc(c1)Oc1ccccc1
• InChI: InChI=1S/C56H38N8O4.Ni/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;/h1-32,57,60-64H;/q-2;+2
• InChIKey: UIFCCZNNQDMKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,13,22,31-tetraphenoxy-9,18,27,36,37,39,40,41-octaaza-38-nickeladecacyclo[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: 4,13,22,31-tetraphenoxy-9,18,27,36,37,39,40,41-octaaza-38-nickeladecacyclo[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: 2,9,16,23-四苯氧基-29H,31H-酞菁镍; Nickel(II) 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine

登记号

• CAS号: 207569-15-1
• MDL号: MFCD00192349
• PubChem SID: 162232168
• PubChem CID: 71310087

理论计算性质

• Acid pKa: 14.123713
• 质子受体: 0
• 质子供体: 6
• LogD (pH = 5.5): 12.4436
• LogD (pH = 7.4): 12.4436
• Log P: 12.4436
• 摩尔折射率: 256.5078 cm^3
• 极化性: 107.479416 Å^3
• 极化表面积: 141.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 678 nm

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-42/43
• 安全公开号: 53-22-36/37/39-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H317-H334-H350
• GHS警示性声明: P201-P261-P280-P308 + P313
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 主要成分: Dye content, 97%
• Empirical Formula (Hill Notation): C56H32N8NiO4