2,7-Dinitropyrene | C16H8N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AD1R
FormulaC16H8N2O4
IUPAC InChI Key
UTESMPAHZRAKMZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H8N2O4/c19-17(20)13-5-9-1-2-10-6-14(18(21)22)8-12-4-3-11(7-13)15(9)16(10)12/h1-8H
IUPAC Name
2,7-Dinitropyrene
Common Name2,7-Dinitropyrene
Canonical SMILES (Daylight)
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-]
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID159478
ChemSpider ID129824
ChEMBL ID 354063
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 Time2 days, 1:37:36 (hh:mm:ss)

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