(9Z,18Z,26Z,35Z)-37,39,40,41-tetraaza-38-zincadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene

• ChemBase编号: 158545
• 分子式: C36H20N4Zn
• 平均质量: 573.9508
• 单一同位素质量: 572.09793866
• SMILES: c1cc2c3n4c(c2cc1)C=C1N=C(C=c2n(c(=CC5=NC(=C3)c3c5cccc3)c3c2cccc3)[Zn]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)C1=NC2=Cc2c3ccccc3c3n2[Zn]n2c(=C1)c1ccccc1c2=CC1=NC(=C3)c2c1cccc2
• InChI: InChI=1S/C36H20N4.Zn/c1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29;/h1-20H;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
• InChIKey: ORWZCRUMXQLWTM-XTPDIVBZSA-N

名称和登记号

名称

• IUPAC标准名: (9Z,18Z,26Z,35Z)-37,39,40,41-tetraaza-38-zincadecacyclo[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(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• IUPAC传统名: (9Z,18Z,26Z,35Z)-37,39,40,41-tetraaza-38-zincadecacyclo[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(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaene
• 别名: Zinc 29H,31H-tetrabenzo[b,g,l,q]porphine

登记号

• CAS号: 14586-52-8
• MDL号: MFCD00209624
• PubChem SID: 162252681; 24866477
• PubChem CID: 12446344

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.625037
• LogD (pH = 7.4): 7.6255927
• Log P: 7.6256
• 摩尔折射率: 159.4788 cm^3
• 极化性: 74.01917 Å^3
• 极化表面积: 35.64 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(lit.)
• 紫外吸收波长: λmax 419 nm

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 80%
• Empirical Formula (Hill Notation): C36H20N4Zn