Tetraphenylmethane | C25H20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9RVI
FormulaC25H20
IUPAC InChI Key
PEQHIRFAKIASBK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
IUPAC Name
tri(phenyl)methylbenzene
Common NameTetraphenylmethane
Canonical SMILES (Daylight)
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID569340
ChemSpider ID11917
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time12:08:11 (hh:mm:ss)

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