C32H34 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WB26
FormulaC32H34
IUPAC InChI Key
BPZOAXHJPGXGNM-MEKGRNQZSA-N
IUPAC InChI
InChI=1S/C32H34/c1-5-15-27(16-6-1)19-13-25-31(29-21-9-3-10-22-29)32(30-23-11-4-12-24-30)26-14-20-28-17-7-2-8-18-28/h1-12,15-18,21-24,31-32H,13-14,19-20,25-26H2/t31-,32+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccccc1CCC[C@H](c1ccccc1)[C@H](c1ccccc1)CCCc1ccccc1
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID327955
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 Time0:02:04 (hh:mm:ss)

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