Interaction Scheme

Molecule

N n bis%28diisopropyl 4 nitrophenyl%29isophthalamide
N,N-bis(diisopropyl-4-nitrophenyl)isophthalamide

Host

N %284 %281 %283 5 dimethyl 4 %282 2 2 trichloroacetamido%29phenyl%29cyclohexyl%29 2 6 dimethylphenyl%29 4 nitro 1h pyrrole 2 carboxamide
Trichloroacetamido-cyclohexyl-4-nitro-1H-pyrrol...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 28.0 ± 6.0 M-1
Kd =
logKa = 1.45 ± 0.09
T 21.9 °C 295 K
Energy kJ mol-1 kcal mol-1
ΔG = -8.17 ± 0.54 -1.95 ± 0.13
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Δδbound = 0.1 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Chloroform-D
Please find here information about the dataset this interaction is part of.
Citation:

H. Adams, S. L. Cockroft, C. Guardigli, C. A. Hunter, K. R. Lawson, J. Perkins, S. E. Spey, C. J. Urch, R. Ford, SupraBank 2024, Experimental Measurement of Noncovalent Interactions Between Halogens and Aromatic Rings (dataset). https://doi.org/10.34804/supra.2021092871

Link: https://doi.org/10.34804/supra.2021092871
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Adams, S. L. Cockroft, C. Guardigli, C. A. Hunter, K. R. Lawson, J. Perkins, S. E. Spey, C. J. Urch, R. Ford, ChemBioChem 2004, 5, 657–665.

Link: https://doi.org/10.1002/cbic.200400018
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of N,N-bis(diisopropyl-4-nitrophenyl)isophthalamide (0.7142857142857143 M) and Trichloroacetamido-cyclohexyl-4-nitro-1H-pyrrole-bisaniline (0 — 1.4285714285714286 M).