C80H82 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X8SI
FormulaC80H82
IUPAC InChI Key
ZOJJRCZSHNQDPP-MWECNYQASA-N
IUPAC InChI
InChI=1S/C80H82/c1-62(64-34-14-3-15-35-64)54-74(66-38-18-5-19-39-66)56-76(68-42-22-7-23-43-68)58-78(70-46-26-9-27-47-70)60-80(72-50-30-11-31-51-72)61-79(71-48-28-10-29-49-71)59-77(69-44-24-8-25-45-69)57-75(67-40-20-6-21-41-67)55-73(65-36-16-4-17-37-65)53-52-63-32-12-2-13-33-63/h2-51,62,73-80H,52-61H2,1H3/t62-,73+,74+,75-,76-,77+,78+,79-,80-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1
Number of atoms162
Net Charge0
Forcefieldmultiple
Molecule ID714602
Tautomer Group IDNone
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

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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 Time0:22:04 (hh:mm:ss)

Other conformers for this molecule (1-3 of 3)

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