1,4-Bis[2-(3-nitrobenzylidene)hydrazino]phthalazine | C22H16N8O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BQCJ
FormulaC22H16N8O4
IUPAC InChI Key
RLMWCAGFQVCHIH-NQGGHMMCSA-N
IUPAC InChI
InChI=1S/C22H16N8O4/c31-29(32)17-7-3-5-15(11-17)13-23-25-21-19-9-1-2-10-20(19)22(28-27-21)26-24-14-16-6-4-8-18(12-16)30(33)34/h1-14H,(H,25,27)(H,26,28)/b23-13-,24-14+
IUPAC Name
Common Name1,4-Bis[2-(3-nitrobenzylidene)hydrazino]phthalazine
Canonical SMILES (Daylight)
O=N(=O)c1cccc(c1)CNNc1nnc(c2c1cccc2)NNCc1cccc(c1)N(=O)=O
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID225166
ChemSpider ID2623282
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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Data

Current Processing StateCompleted
Total Processing Time2 days, 11:46:57 (hh:mm:ss)

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