C40H44N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C5FR
FormulaC40H44N2O
IUPAC InChI Key
ATCDFUVPEUQJFD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H44N2O/c1-2-3-4-5-6-7-8-9-10-17-30-43-37-28-26-33(27-29-37)32-22-24-35(25-23-32)39-31-38(34-18-13-11-14-19-34)41-40(42-39)36-20-15-12-16-21-36/h11-16,18-29,31H,2-10,17,30H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)c1cc(nc(n1)c1ccccc1)c1ccccc1
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID2051459
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:01:20 (hh:mm:ss)

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