4-Methyl-5'-phenyl-2,2'-bipyridine | C17H14N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IW99
FormulaC17H14N2
IUPAC InChI Key
SBGCZJHXIBFICV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16N2/c1-13-9-10-18-17(11-13)16-8-7-15(12-19-16)14-5-3-2-4-6-14/h2-10,12,15H,11H2,1H3
IUPAC Name
Common Name4-Methyl-5'-phenyl-2,2'-bipyridine
Canonical SMILES (Daylight)
CC1=CC=[N]=[C](=C1)[C]1=CC=C(C=[N]=1)c1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231887
ChemSpider ID23188113
ChEMBL ID 99851
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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