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

• ChemBase ID: 135808
• Molecular Formular: C44H36F34N2O2
• Molecular Mass: 1270.7145488
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-{N-[(1R,2R)-2-({[3-tert-butyl-5-(heptadecafluorooctyl)-2-hydroxyphenyl]methylidene}amino)cyclohexyl]carboximidoyl}-4-(heptadecafluorooctyl)phenol
• IUPAC Traditional name: 2-tert-butyl-6-{N-[(1R,2R)-2-({[3-tert-butyl-5-(heptadecafluorooctyl)-2-hydroxyphenyl]methylidene}amino)cyclohexyl]carboximidoyl}-4-(heptadecafluorooctyl)phenol
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.118435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 19.10878
• LogD (pH = 7.4): 19.126238
• Log P: 19.134792
• Molar Refractivity: 211.899 cm^3
• Polarizability: 77.06287 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 04167

Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.