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
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

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

Other conformers for this molecule (1-3 of 3)

Compare All Topologies (4)RMSD Matrix (4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
1077 C25H20 tri(phenyl)methylben ... 45 0 ATB -0.829 Compare with
569342 C25H20 tri(phenyl)methylben ... 45 0 ATB 0.000 Compare with
569341 C25H20 tri(phenyl)methylben ... 45 0 ATB -0.000 Compare with
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Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation 
569341 C25H20 tri(phenyl)methylben ... 45 0 ATB
569342 C25H20 tri(phenyl)methylben ... 45 0 ATB
1077 C25H20 tri(phenyl)methylben ... 45 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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