3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecachloro-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: 137542
• 分子式: C32H6Cl16FeN8
• 平均质量: 1125.53664
• 单一同位素质量: 1117.50812261
• SMILES: c12c3n4c(c1c(c(c(c2Cl)Cl)Cl)Cl)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(c(c(c3Cl)Cl)Cl)Cl)c3c2c(c(c(c3Cl)Cl)Cl)Cl)[Fe]4)c2c1c(c(c(c2Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c2c3Nc4[nH]c(c5c4c(Cl)c(Cl)c(c5Cl)Cl)Nc4n5[Fe]n3c(c2c(c1Cl)Cl)Nc1[nH]c(Nc5c2c4c(Cl)c(c(c2Cl)Cl)Cl)c2c1c(Cl)c(Cl)c(c2Cl)Cl
• InChI: InChI=1S/C32H6Cl16N8.Fe/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38;/h49,52-56H;/q-2;+2
• InChIKey: DJPYBEXIPXVJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecachloro-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: 3,4,5,6,12,13,14,15,21,22,23,24,30,31,32,33-hexadecachloro-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: 1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-十六氯-29H,31H-酞菁铁(II); Iron(II) 1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-hexadecachloro-29H,31H-phthalocyanine

登记号

• CAS号: 50662-67-4
• MDL号: MFCD00274648
• PubChem SID: 162231804; 24868378
• PubChem CID: 71310056

理论计算性质

• LogD (pH = 7.4): 16.1656
• Log P: 16.1656
• 摩尔折射率: 228.4214 cm^3
• 极化性: 97.02251 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
• Acid pKa: 13.497179
• 质子受体: 0
• 质子供体: 6
• LogD (pH = 5.5): 16.1656

分子性质

理化性质

• 熔点: >300 °C(lit.)
• 紫外吸收波长: λmax 681 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

• 主要成分: Dye content, 80%
• Empirical Formula (Hill Notation): C32Cl16FeN8

详细说明

Sigma Aldrich - 448044

包装
1 g in glass bottle