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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene

• ChemBase编号: 134548
• 分子式: C32H22N8
• 平均质量: 518.57068
• 单一同位素质量: 518.19674274
• SMILES: c1cc2c3Nc4[nH]c(Nc5[nH]c(/N=c/6\[nH]/c(=N\c(c2cc1)[nH]3)/c1c6cccc1)c1c5cccc1)c1c4cccc1
• Canonical SMILES: c1ccc2c(c1)c1[nH]c2Nc2[nH]c(c3c2cccc3)/N=c/2\[nH]/c(=N\c3[nH]c(N1)c1ccccc31)/c1c2cccc1
• InChI: InChI=1S/C32H22N8/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/h1-16,33-35,37-38H,(H,36,39,40)
• InChIKey: WWAHFHFLCAILEI-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• IUPAC传统名: 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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• 别名: 29H,31H-酞菁; 酞青; 29H,31H-Phthalocyanine; Phthalocyanine

登记号

• CAS号: 574-93-6
• EC号: 209-378-3
• MDL号: MFCD00005085
• Beilstein号: 378323
• PubChem SID: 24855262; 162228824
• PubChem CID: 53762919

理论计算性质

• Acid pKa: -1.1434487
• 质子受体: 5
• 质子供体: 6
• LogD (pH = 5.5): 3.3991108
• LogD (pH = 7.4): 5.1731114
• Log P: 6.3233414
• 摩尔折射率: 156.8672 cm^3
• 极化性: 61.92449 Å^3
• 极化表面积: 108.18 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

• 熔点: >300 °C (dec.)(lit.)
• 紫外吸收波长: λmax 698 nm; λmax 699 nm
• 荧光: λex 350 nm; λem 700 nm in 0.1 M citrate pH 2.0

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• 级别: for fluorescence
• 主要成分: Dye content, ~99%
• Empirical Formula (Hill Notation): C32H18N8

详细说明

Sigma Aldrich - 253103

Application
适于用作激光染料
包装
1 g in glass bottle
5 g in poly bottle