1,4-DIPHENYLBUTANE | C16H18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RF4A
FormulaC16H18
IUPAC InChI Key
GLJFYGFBITUZOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
IUPAC Name
4-phenylbutylbenzene
Common Name1,4-DIPHENYLBUTANE
Canonical SMILES (Daylight)
C(Cc1ccccc1)CCc1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID34633
ChemSpider ID59569
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 1:03:12 (hh:mm:ss)

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