C52H46N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JXA7
FormulaC52H46N4O4
IUPAC InChI Key
RPIIEPQBFDFIOA-RCOMQYLTSA-N
IUPAC InChI
InChI=1S/C52H46N4O4/c1-5-57-37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58-6-2)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60-8-4)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59-7-3/h9-32,53,56H,5-8H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)/C/1=[C]\2/[N]=C(C=C2)/C(=c\2/cc/c(=C(/C3=[N]/[C](=C(\c4[nH]c1cc4)/c1ccc(cc1)OCC)/C=C3)\c1ccc(cc1)OCC)/[nH]2)/c1ccc(cc1)OCC
Number of atoms106
Net Charge0
Forcefieldmultiple
Molecule ID363363
Visibility Public
Molecule Tags

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:12:08 (hh:mm:ss)

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