C66H76F2N4S8Si | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C8VT
FormulaC66H76F2N4S8Si
IUPAC InChI Key
IEQXUBGCKXQHAL-PIYFIQLCSA-N
IUPAC InChI
InChI=1S/C66H76F2N4S8Si/c1-7-13-17-21-25-41-29-31-51(73-41)53-35-33-49(75-53)45-37-47(67)59(63-61(45)69-79-71-63)55-39-57-65(77-55)66-58(81(57,43(11-5)27-23-19-15-9-3)44(12-6)28-24-20-16-10-4)40-56(78-66)60-48(68)38-46(62-64(60)72-80-70-62)50-34-36-54(76-50)52-32-30-42(74-52)26-22-18-14-8-2/h29-40,43-44H,7-28H2,1-6H3/t43-,44+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC[C@H]([Si]1([C@H](CCCCCC)CC)c2cc(sc2c2c1cc(s2)c1c(F)cc(c2c1nsn2)c1ccc(s1)c1ccc(s1)CCCCCC)c1c(F)cc(c2c1nsn2)c1ccc(s1)c1ccc(s1)CCCCCC)CC
Number of atoms157
Net Charge0
Forcefieldmultiple
Molecule ID23897
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 Time0:42:13 (hh:mm:ss)

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