3,4,9,10-Perylenetetracarboxylicaciddiimide | C24H10N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K6VF
FormulaC24H10N2O4
IUPAC InChI Key
KJOLVZJFMDVPGB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
IUPAC Name
Common Name3,4,9,10-Perylenetetracarboxylicaciddiimide
Canonical SMILES (Daylight)
O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID23979
ChemSpider ID59846
Visibility Public
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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
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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, 9:53:23 (hh:mm:ss)

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