4'-(Octyloxy)-4-biphenylcarbonitrile | C21H25NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0HHJ
FormulaC21H25NO
IUPAC InChI Key
GPGGNNIMKOVSAG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3
IUPAC Name
4-(4-octoxyphenyl)benzonitrile
Common Name4'-(Octyloxy)-4-biphenylcarbonitrile
Canonical SMILES (Daylight)
CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1652179
ChemSpider ID94049
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:24:17 (hh:mm:ss)

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