2,7,12,17-tetrakis(pentafluorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

• ChemBase编号: 149534
• 分子式: C44H10F20N4
• 平均质量: 974.545064
• 单一同位素质量: 974.05861074
• SMILES: c1c2[nH]c(c1)/C(=C/1\N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C\2/c2c(c(c(c(c2F)F)F)F)F)/C=C4)/c2c(c(c(c(c2F)F)F)F)F)/cc3)/c2c(c(c(c(c2F)F)F)F)F)C=C1)/c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(/C/2=C/3\C=CC(=N3)/C(=c\3/cc/c(=C(/C4=N/C(=C(\c5[nH]c2cc5)/c2c(F)c(F)c(c(c2F)F)F)/C=C4)\c2c(F)c(F)c(c(c2F)F)F)/[nH]3)/c2c(F)c(F)c(c(c2F)F)F)c(c(c1F)F)F
• InChI: InChI=1S/C44H10F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8,65,68H/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+
• InChIKey: VJEVAXUMNMFKDT-OTHQCIQNSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,12,17-tetrakis(pentafluorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• IUPAC传统名: 2,7,12,17-tetrakis(pentafluorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• 别名: 5,10,15,20-四(五氟苯基)卟啉; 5,10,15,20-四(五氟苯基)卟啉; 铁(III) 离子载体 IV; 5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin; 5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin; Iron(III) ionophore IV

登记号

• CAS号: 25440-14-6
• MDL号: MFCD00010032
• Beilstein号: 604408
• PubChem SID: 162243699; 24855249
• PubChem CID: 3671775

理论计算性质

• Acid pKa: 13.139841
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 14.059639
• LogD (pH = 7.4): 14.074823
• Log P: 14.07502
• 摩尔折射率: 197.3294 cm^3
• 极化性: 78.837456 Å^3
• 极化表面积: 57.36 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 416 nm; λmax 507 nm (2nd)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥90% (HPLC); ≥90.0% (HPLC)
• 级别: Selectophore™; technical
• 品质说明: function tested
• Empirical Formula (Hill Notation): C44H10F20N4

详细说明

Sigma Aldrich - 252921

包装
1 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 52945

General description
请访问我们的 传感器应用页面 以了解更多信息。
法律信息
Selectophore 商标 Sigma-Aldrich GmbH

Sigma Aldrich - 87637

Other Notes
缺电子卟啉；用于在氩气环境 DMF 中制备金属配合物1