Interaction

curated

Interaction Scheme

Molecule

N n bis%28dimethylamino%29 2 6 diisopropylphenyl%29isophthalamide
N,N-Bis(dimethylamino)-2,6-diisopropylphenyl)is...

Host

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

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 122.0 ± 42.0 M-1
Kd =
logKa = 2.09 ± 0.16
T 21.9 °C ≈ 295 K
Energy kJ mol-1 kcal mol-1
ΔG = -11.79 ± 0.89 -2.82 ± 0.21
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 = 0.2 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(dimethylamino)-2,6-diisopropylphenyl)isophthalamide (0.16393442622950818 M) and Trifluoroacetamido-cyclohexyl-4-nitro-1H-pyrrole-bisaniline (0 — 0.32786885245901637 M).