6-(4,5-Diphenyl-1,3-dihydro-2H-imidazol-2-ylidene)-2,4-cyclohexadien-1-one | C21H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z4PK
FormulaC21H16N2O
IUPAC InChI Key
ZWNAHPSSKXVONX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18N2O/c24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16/h1-14,21-24H
IUPAC Name
Common Name6-(4,5-Diphenyl-1,3-dihydro-2H-imidazol-2-ylidene)-2,4-cyclohexadien-1-one
Canonical SMILES (Daylight)
Oc1ccccc1[C@@H]1NC(=C(N1)c1ccccc1)c1ccccc1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID26365
ChemSpider ID4513359
Visibility Public
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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 (B3LYP/6-31G*) DFT (B3LYP/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
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Current Processing StateCompleted
Total Processing Time3 days, 23:59:14 (hh:mm:ss)

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