2,6-Pyridinediylbis[(4-fluorophenyl)methanone] | C19H11F2NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UDGG
FormulaC19H11F2NO2
IUPAC InChI Key
ZWBHLMOYZNLVNU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H11F2NO2/c20-14-8-4-12(5-9-14)18(23)16-2-1-3-17(22-16)19(24)13-6-10-15(21)11-7-13/h1-11H
IUPAC Name
[6-(4-fluorobenzoyl)pyridin-2-yl]-(4-fluorophenyl)methanone
Common Name2,6-Pyridinediylbis[(4-fluorophenyl)methanone]
Canonical SMILES (Daylight)
Fc1ccc(cc1)C(=O)C1=[N]=[C](=CC=C1)C(=O)c1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335734
ChemSpider ID324484
ChEMBL ID 1981049
Visibility Public
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Format

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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 (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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 23:07:16 (hh:mm:ss)

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