C25H30 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BR7I
FormulaC25H30
IUPAC InChI Key
VWBHMDVHVYVIAR-PEPAQOBHSA-N
IUPAC InChI
InChI=1S/C25H30/c1-3-5-21-12-16-24(17-13-21)25-18-14-23(15-19-25)11-10-22-8-6-20(4-2)7-9-22/h6-9,14-15,18-19,21,24H,3-5,12-13,16-17H2,1-2H3/t21-,24+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@@H](CC1)c1ccc(cc1)C#Cc1ccc(cc1)CC
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID1670841
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:27 (hh:mm:ss)

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