Estimate theoretical mass, isolation, and percent yield accurately. Use clean inputs for fast laboratory decisions. Export calculations, compare runs, and document synthesis performance easily.
| Limiting Reagent (mmol) | Stoichiometric Ratio | Product MW (g/mol) | Isolated Mass (mg) | Purity (%) | Assembly Efficiency (%) | Corrected Yield (%) |
|---|---|---|---|---|---|---|
| 0.8000 | 2.0000 | 1450.0000 | 420.0000 | 96.00 | 78.00 | 89.12 |
1. Theoretical product (mmol) = Limiting reagent amount / Stoichiometric ratio
2. Uncorrected theoretical mass (mg) = Theoretical product (mmol) × Product molecular weight (g/mol)
3. Assembly-corrected theoretical mass (mg) = Uncorrected theoretical mass × (Assembly efficiency / 100)
4. Purity-adjusted actual mass (mg) = Actual isolated mass × (Purity / 100)
5. Product obtained (mmol) = Purity-adjusted actual mass / Product molecular weight
6. Uncorrected yield (%) = (Purity-adjusted actual mass / Uncorrected theoretical mass) × 100
7. Corrected yield (%) = (Purity-adjusted actual mass / Assembly-corrected theoretical mass) × 100
Use 100% for assembly efficiency if no template or interlocking correction is needed.
Enter the amount of the limiting reagent in mmol.
Enter the stoichiometric ratio between limiting reagent and target mechanically interlocked product.
Enter the molecular weight of the final product in g/mol.
Type the isolated mass in mg after workup and purification.
Enter the measured purity percentage from your analytical result.
Enter the assembly or template efficiency percentage if you want a corrected practical yield.
Press the calculate button to display the result above the form.
Use the CSV button for spreadsheet records. Use the PDF button for a printable report.
Mechanically interlocked molecules include catenanes, rotaxanes, and related architectures. Their synthesis often depends on preorganization, threading, stoppering, metal templation, or dynamic covalent capture. Standard yield checks can miss important realities. This calculator helps you estimate theoretical product formation, adjusted isolated mass, and practical yield from experimental inputs.
MIM synthesis usually involves more than simple bond formation. The reaction pathway can depend on host guest recognition, steric matching, macrocycle size, solvent choice, and counterion effects. Because of that, chemists often review both chemical conversion and interlocking efficiency. A yield tool built for these workflows improves batch comparison and supports cleaner notebook records.
The calculator starts with the limiting reagent. It converts that amount into the maximum possible product level using the selected stoichiometric ratio. Then it uses molecular weight to estimate theoretical mass. After that, it adjusts the isolated mass for purity. An optional assembly efficiency value can correct the practical ceiling for template dependent or threading limited systems.
A high uncorrected yield with a lower corrected yield can suggest isolation loss is not the main issue. A low corrected yield may point toward inefficient assembly, incomplete threading, competitive side products, or difficult purification. These outputs help you compare runs after changing solvent, temperature, metal source, stoppering reagent, or reaction time.
CSV export is useful for batch tracking, route screening, and scale up review. PDF export is useful for reports, print files, and discussion with collaborators. The included example table also gives a fast reference point. Together, these sections make the page useful for planning, documenting, and improving mechanically interlocked molecule synthesis.
A mechanically interlocked molecule is a structure whose components are linked by topology rather than only by direct covalent bonds. Rotaxanes and catenanes are common examples.
Purity adjusts the isolated mass to reflect real product content. This helps you avoid overstating yield when the recovered sample contains solvent, salts, or side products.
Assembly efficiency represents how much of the theoretical material is realistically accessible after threading, templation, or interlocking constraints. Enter 100 if you do not want this correction.
Yes. This calculator expects the limiting reagent amount in mmol. That keeps the mass conversion simple because mmol multiplied by g/mol gives mg directly.
It defines how many equivalents of limiting reagent are needed per one equivalent of final product. Enter 2 if two reagent units form one product unit.
Yes. The calculator works well for rotaxane, catenane, and related interlocked systems as long as your input values match the actual product stoichiometry and molecular weight.
The uncorrected yield compares isolated product to the full theoretical ceiling. The corrected yield compares it to the assembly-adjusted ceiling for more realistic process analysis.
No. It is a planning and reporting tool. You still need analytical confirmation, reaction monitoring, and purification review to optimize a mechanically interlocked molecule synthesis route.
Important Note: All the Calculators listed in this site are for educational purpose only and we do not guarentee the accuracy of results. Please do consult with other sources as well.