C60H98 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4SBS
FormulaC60H98
IUPAC InChI Key
XWOKAYHIEFVUFE-GCLSMCNMSA-N
IUPAC InChI
InChI=1S/C60H98/c1-15-50(4)28-17-30-52(6)32-19-34-54(8)36-21-38-56(10)40-23-42-58(12)44-25-46-60(14)48-26-47-59(13)45-24-43-57(11)41-22-39-55(9)37-20-35-53(7)33-18-31-51(5)29-16-27-49(2)3/h15,27,30-31,34-35,38-39,42-43,46-47H,16-26,28-29,32-33,36-37,40-41,44-45,48H2,1-14H3/b50-15-,51-31-,52-30-,53-35-,54-34-,55-39-,56-38-,57-43-,58-42-,59-47-,60-46-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\[CH2-][CH2-]/C=C(\C[CH2-]/C=C(\[CH2-][CH2-]/C=C(\[CH2-]C/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C
Number of atoms158
Net Charge0
Forcefieldmultiple
Molecule ID350992
Visibility Public
Molecule Tags

Format

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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 Time0:32:02 (hh:mm:ss)

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