C30H42 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KQ6H
FormulaC30H42
IUPAC InChI Key
LUCHFKBTWHPREI-RNMHASLLSA-N
IUPAC InChI
InChI=1S/C30H42/c1-3-5-23-7-11-25(12-8-23)27-15-19-29(20-16-27)30-21-17-28(18-22-30)26-13-9-24(6-4-2)10-14-26/h15-26H,3-14H2,1-2H3/t23-,24-,25-,26+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cc1)[C@@H]1CC[C@@H](CC1)CCC
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID1654293
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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Current Processing StateCompleted
Total Processing Time0:03:32 (hh:mm:ss)

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