Dicinnamalacetone | C21H18O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_OKU
FormulaC21H18O
IUPAC InChI Key
RLJALOQFYHCJKG-FVRNMFRHSA-N
IUPAC InChI
InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10+
IUPAC Name
1,9-di(phenyl)nona-1,3,6,8-tetraen-5-one (1E,3E,6E,8E)-1,9-di(phenyl)nona-1,3,6,8-tetraen-5-one (3E,6E,8E)-1,9-di(phenyl)nona-1,3,6,8-tetraen-5-one
Common NameDicinnamalacetone
Canonical SMILES (Daylight)
O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID8526
ChemSpider ID4527132
ChEMBL ID 388544
Visibility Public
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1H NMR Spectrum

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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 Time1 day, 23:20:04 (hh:mm:ss)

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