Triphenylamine | C18H15N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1E08
FormulaC18H15N
IUPAC InChI Key
ODHXBMXNKOYIBV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
IUPAC Name
N,N-di(phenyl)aniline
Common NameTriphenylamine
Canonical SMILES (Daylight)
c1ccc(cc1)N(c1ccccc1)c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID234114
ChemSpider ID11282
Visibility Public
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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 Time27 days, 14:33:13 (hh:mm:ss)

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