1,4-Diphenyl-1,3-butadiene | C16H14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BQFB
FormulaC16H14
IUPAC InChI Key
JFLKFZNIIQFQBS-FNCQTZNRSA-N
IUPAC InChI
InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
IUPAC Name
[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
Common Name1,4-Diphenyl-1,3-butadiene
Canonical SMILES (Daylight)
C(=C\c1ccccc1)/C=C/c1ccccc1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID25762
ChemSpider ID556946
ChEMBL ID 198810
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, 1:53:12 (hh:mm:ss)

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