C36H36N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AY52
FormulaC36H36N2O
IUPAC InChI Key
XYHAGIALDHVMLZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C36H36N2O/c1-2-3-4-5-6-13-26-39-33-24-22-29(23-25-33)28-18-20-31(21-19-28)35-27-34(30-14-9-7-10-15-30)37-36(38-35)32-16-11-8-12-17-32/h7-12,14-25,27H,2-6,13,26H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCOc1ccc(cc1)c1ccc(cc1)c1cc(nc(n1)c1ccccc1)c1ccccc1
Number of atoms75
Net Charge0
Forcefieldmultiple
Molecule ID2051458
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (ωB97X/6-31G*) DFT (ωB97X/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:00:57 (hh:mm:ss)

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