4,4'-(1,3-Phenylene)dipyridine | C16H12N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N1UG
FormulaC16H12N2
IUPAC InChI Key
SXXRULQRRQQUIL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2/c1-2-15(13-4-8-17-9-5-13)12-16(3-1)14-6-10-18-11-7-14/h1-4,6,8-12H,5,7H2
IUPAC Name
Common Name4,4'-(1,3-Phenylene)dipyridine
Canonical SMILES (Daylight)
C1=[N]=CC=C(C1)c1cccc(c1)C1=CC=[N]=CC1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID302619
ChemSpider ID9152534
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 Time16:38:13 (hh:mm:ss)

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