C76H92 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4EFH
FormulaC76H92
IUPAC InChI Key
YPTFANHHVIOFQP-XNVRLTFMSA-N
IUPAC InChI
InChI=1S/C76H92/c1-65(67-47-35-27-36-48-67)61-75(71-55-43-31-44-56-71)63-73(69-51-39-29-40-52-69)59-33-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-34-60-74(70-53-41-30-42-54-70)64-76(72-57-45-32-46-58-72)62-66(2)68-49-37-28-38-50-68/h3-4,9-12,17-20,25-58,65-66,73-76H,5-8,13-16,21-24,59-64H2,1-2H3/b4-3+,11-9+,12-10+,19-17+,20-18+,33-25+,34-26+/t65-,66+,73+,74-,75-,76+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/CC/C=C/C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C
Number of atoms168
Net Charge0
Forcefieldmultiple
Molecule ID1671266
Visibility Public
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Format

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:07:24 (hh:mm:ss)

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