4,5,9,10-Pyrenetetrone | C16H6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NBKK
FormulaC16H6O4
IUPAC InChI Key
FQVOWPCGHLYSLB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H6O4/c17-13-7-3-1-4-8-11(7)12-9(15(13)19)5-2-6-10(12)16(20)14(8)18/h1-6H
IUPAC Name
Common Name4,5,9,10-Pyrenetetrone
Canonical SMILES (Daylight)
O=c1c2cccc3c2c2c(c1=O)cccc2c(=O)c3=O
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID336884
ChemSpider ID9382786
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time17:58:24 (hh:mm:ss)

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