C64H50 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MKGI
FormulaC64H50
IUPAC InChI Key
CAEVBQNNWFFJFC-YRTQNUTASA-N
IUPAC InChI
InChI=1S/C64H50/c1-2-50-8-10-52(11-9-50)14-15-54-20-22-56(23-21-54)26-27-58-32-34-60(35-33-58)38-39-62-44-46-64(47-45-62)49-48-63-42-40-61(41-43-63)37-36-59-30-28-57(29-31-59)25-24-55-18-16-53(17-19-55)13-12-51-6-4-3-5-7-51/h2-49H,1H2/b13-12+,15-14+,25-24+,27-26+,37-36+,39-38+,49-48+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=Cc1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccccc1
Number of atoms114
Net Charge0
Forcefieldmultiple
Molecule ID35279
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 Time0:10:27 (hh:mm:ss)

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