2-tert-butyl-6-{N-[(1R,2R)-2-({[3-tert-butyl-5-(heptadecafluorooctyl)-2-hydroxyphenyl]methylidene}amino)cyclohexyl]carboximidoyl}-4-(heptadecafluorooctyl)phenol

• ChemBase编号: 135808
• 分子式: C44H36F34N2O2
• 平均质量: 1270.7145488
• 单一同位素质量: 1270.22338788
• SMILES: CC(c1c(c(cc(c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/C=N/[C@H]1[C@@H](CCCC1)/N=C/c1c(c(cc(c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)O)O)(C)C
• Canonical SMILES: Oc1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(cc(c2O)C(C)(C)C)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)cc(cc1C(C)(C)C)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C44H36F34N2O2/c1-27(2,3)21-13-19(29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)11-17(25(21)81)15-79-23-9-7-8-10-24(23)80-16-18-12-20(14-22(26(18)82)28(4,5)6)30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h11-16,23-24,81-82H,7-10H2,1-6H3/t23-,24-/m1/s1
• InChIKey: JLYAJKMTSYBUFR-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-{N-[(1R,2R)-2-({[3-tert-butyl-5-(heptadecafluorooctyl)-2-hydroxyphenyl]methylidene}amino)cyclohexyl]carboximidoyl}-4-(heptadecafluorooctyl)phenol
• IUPAC传统名: 2-tert-butyl-6-{N-[(1R,2R)-2-({[3-tert-butyl-5-(heptadecafluorooctyl)-2-hydroxyphenyl]methylidene}amino)cyclohexyl]carboximidoyl}-4-(heptadecafluorooctyl)phenol
• 别名: 2,2′-[反式-1,2-环己烷二基双(次氮基次甲基)]双[6-叔丁基-4-(全氟辛基)酚]; N,N′-双[3-叔丁基-5-(全氟辛基)亚水杨基)-反式-1,2-环己二胺; N,N′-双[3-叔丁基-5-(十七氟辛基)亚水杨基)-反式-1,2-环己二胺; 2,2′-[trans-1,2-Cyclohexanediylbis(nitrilomethylidyne)]bis[6-tert-butyl-4-(perfluorooctyl)phenol]; N,N′-Bis[3-tert-butyl-5-(perfluorooctyl)salicylidene]-trans-1,2-cyclohexanediamine; N,N′-Bis[3-tert-butyl-5-(heptadecafluorooctyl)salicylidene]-trans-1,2-cyclohexanediamine

登记号

• MDL号: MFCD04973852
• PubChem SID: 24845691; 162230079
• PubChem CID: 11240353

理论计算性质

• Acid pKa: 9.118435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 19.10878
• LogD (pH = 7.4): 19.126238
• Log P: 19.134792
• 摩尔折射率: 211.899 cm^3
• 极化性: 77.06287 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

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: ≥90% (GC)
• Empirical Formula (Hill Notation): C44H36F34N2O2

详细说明

Sigma Aldrich - 04167

Legal Information
Fluorous Technologies, Inc. 的产品。该化合物的使用受美国专利 6,156,896、5,859,247、5,777,121 和 6,673,539 的保护。