4,4'-Diphenoxybenzophenone | C25H18O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BD3R
FormulaC25H18O3
IUPAC InChI Key
BSILAEQTGTZMIW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H18O3/c26-25(19-11-15-23(16-12-19)27-21-7-3-1-4-8-21)20-13-17-24(18-14-20)28-22-9-5-2-6-10-22/h1-18H
IUPAC Name
bis[4-(phenoxy)phenyl]methanone
Common Name4,4'-Diphenoxybenzophenone
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)Oc1ccccc1)c1ccc(cc1)Oc1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID299166
ChemSpider ID76447
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 Time1 day, 2:41:16 (hh:mm:ss)

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