9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[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: 147957
• 分子式: C32H22FeN8
• 平均质量: 574.41568
• 单一同位素质量: 574.13168024
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Fe]4)c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1Nc3[nH]c(c4c3cccc4)Nc3n4[Fe]n1c2Nc1[nH]c(c2c1cccc2)Nc4c1c3cccc1
• InChI: InChI=1S/C32H22N8.Fe/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;/h1-16,33,36-40H;/q-2;+2
• InChIKey: KHMFUHSEYZUWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[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: 9,18,27,36,37,39,40,41-octaaza-38-ferradecacyclo[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: 酞菁 亚铁盐; 酞菁铁(II); 酞菁铁; Phthalocyanine iron(II) salt; Iron(II) phthalocyanine; Iron phthalocyanine

登记号

• CAS号: 132-16-1
• EC号: 205-047-2
• MDL号: MFCD00015953
• Beilstein号: 4121850
• PubChem SID: 162242138; 24863668
• PubChem CID: 71311318

理论计算性质

• Acid pKa: 13.665797
• 质子受体: 0
• 质子供体: 6
• LogD (pH = 5.5): 7.8776
• LogD (pH = 7.4): 7.8775997
• Log P: 7.8776
• 摩尔折射率: 151.5446 cm^3
• 极化性: 66.049706 Å^3
• 极化表面积: 104.6 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

• 紫外吸收波长: λmax 657 nm

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: ≥80% (Fe)
• 级别: technical
• 主要成分: Dye content, ~90%
• Empirical Formula (Hill Notation): C32H16FeN8

详细说明

Sigma Aldrich - 379549

包装
1, 10 g in glass bottle

Sigma Aldrich - 44966

Other Notes
伯胺、仲胺和吡啶的核磁共振位移试剂。1