3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-nickelatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

• ChemBase编号: 150596
• 分子式: C80H94N8NiO8
• 平均质量: 1354.34456
• 单一同位素质量: 1352.65480491
• SMILES: CCCCOc1c2c3n4c(c2c(c2c1cccc2)OCCCC)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(c5c(c3OCCCC)cccc5)OCCCC)c3c2c(c2c(c3OCCCC)cccc2)OCCCC)[Ni]4)c2c1c(c1c(c2OCCCC)cccc1)OCCCC
• Canonical SMILES: CCCCOc1c2c(c(c3c1cccc3)OCCCC)c1n3c2Nc2[nH]c(c4c2c(OCCCC)c2c(c4OCCCC)cccc2)Nc2n([Ni]3)c(Nc3[nH]c(N1)c1c3c(OCCCC)c3c(c1OCCCC)cccc3)c1c2c(OCCCC)c2c(c1OCCCC)cccc2
• InChI: InChI=1S/C80H94N8O8.Ni/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4;/h25-40,81,84-88H,9-24,41-48H2,1-8H3;/q-2;+2
• InChIKey: ZOSRPXNEPGFHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-nickelatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• IUPAC传统名: 3,10,16,23,29,36,42,49-octabutoxy-13,26,39,52,53,55,56,57-octaaza-54-nickelatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• 别名: 5,9,14,18,23,27,32,36-八丁氧基-2,3-萘酞菁 镍(II) 盐; 5,9,14,18,23,27,32,36-八丁氧基-2,3-萘酞菁镍(II); 5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine nickel(II) salt; Nickel(II) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine

登记号

• CAS号: 155773-70-9
• MDL号: MFCD00192345
• PubChem SID: 162244757; 24866246
• PubChem CID: 71311476

理论计算性质

• Acid pKa: 13.664852
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 18.374
• LogD (pH = 7.4): 18.374
• Log P: 18.374
• 摩尔折射率: 380.0398 cm^3
• 极化性: 160.713 Å^3
• 极化表面积: 178.44 Å^2
• 可自由旋转的化学键: 32
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C(lit.)
• 紫外吸收波长: λmax 848 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: 49-43
• 安全公开号: 53-36/37/39-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H334
• GHS警示性声明: P261-P342 + P311
• 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, 98%
• Empirical Formula (Hill Notation): C80H88N8NiO8

详细说明

Sigma Aldrich - 418854

包装
100 mg in glass bottle