4-Dicyanomethylene-2-methyl-6-p-dimethylaminostyryl-4H-pyran | C19H17N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BRLV
FormulaC19H17N3O
IUPAC InChI Key
YLYPIBBGWLKELC-RMKNXTFCSA-N
IUPAC InChI
InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3/b9-6+
IUPAC Name
2-[2-[2-(4-dimethylaminophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile 2-[2-[(E)-2-(4-dimethylaminophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
Common Name4-Dicyanomethylene-2-methyl-6-p-dimethylaminostyryl-4H-pyran
Canonical SMILES (Daylight)
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID311172
ChemSpider ID599702
Visibility Public
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1H NMR Spectrum

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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 (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 Time2 days, 1:26:09 (hh:mm:ss)

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