C80H82 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HWUG
FormulaC80H82
IUPAC InChI Key
CBGFUJZGNDFOCP-WBNZUZFOSA-N
IUPAC InChI
InChI=1S/C80H82/c1-61(63-33-13-3-14-34-63)60-80-52-30-29-49-79(80)78(70-47-27-10-28-48-70)59-76(69-45-25-9-26-46-69)58-77(80)57-75(68-43-23-8-24-44-68)56-74(67-41-21-7-22-42-67)55-73(66-39-19-6-20-40-66)54-72(65-37-17-5-18-38-65)53-71(64-35-15-4-16-36-64)51-50-62-31-11-2-12-32-62/h2-49,52,61,71-79H,50-51,53-60H2,1H3/t61-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](c1ccccc1)C[C@@]12C=CC=C[C@H]2[C@@H](C[C@@H](C[C@@H]1C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1)c1ccccc1)c1ccccc1
Number of atoms162
Net Charge0
Forcefieldmultiple
Molecule ID714570
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:28:02 (hh:mm:ss)

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