C42H36N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FUWE
FormulaC42H36N2O2S
IUPAC InChI Key
CYPVTICNYNXTQP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C42H36N2O2S/c1-41(2)33-13-5-9-17-37(33)43(38-18-10-6-14-34(38)41)29-21-25-31(26-22-29)47(45,46)32-27-23-30(24-28-32)44-39-19-11-7-15-35(39)42(3,4)36-16-8-12-20-40(36)44/h5-28H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=S(=O)(c1ccc(cc1)N1c2ccccc2C(c2c1cccc2)(C)C)c1ccc(cc1)N1c2ccccc2C(c2c1cccc2)(C)C
Number of atoms83
Net Charge0
Forcefieldmultiple
Molecule ID458895
Visibility Public
Molecule Tags

Format

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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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Data

Current Processing StateCompleted
Total Processing Time0:05:09 (hh:mm:ss)

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