4-cyano-4'-octylbiphenyl | C21H25N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FVII
FormulaC21H25N
IUPAC InChI Key
CSQPODPWWMOTIY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3
IUPAC Name
4-(4-octylphenyl)benzonitrile
Common Name4-cyano-4'-octylbiphenyl
Canonical SMILES (Daylight)
CCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1671196
ChemSpider ID94149
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:13:59 (hh:mm:ss)

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