C96H64Cl2O24S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5DT1
FormulaC96H64Cl2O24S8
IUPAC InChI Key
MYFVYEIIYRZZTF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C96H64Cl2O24S8/c97-65-1-33-81(34-2-65)123(99,100)82-35-3-66(4-36-82)115-67-5-37-83(38-6-67)124(101,102)84-39-7-68(8-40-84)116-69-9-41-85(42-10-69)125(103,104)86-43-11-70(12-44-86)117-71-13-45-87(46-14-71)126(105,106)88-47-15-72(16-48-88)118-73-17-49-89(50-18-73)127(107,108)90-51-19-74(20-52-90)119-75-21-53-91(54-22-75)128(109,110)92-55-23-76(24-56-92)120-77-25-57-93(58-26-77)129(111,112)94-59-27-78(28-60-94)121-79-29-61-95(62-30-79)130(113,114)96-63-31-80(122-98)32-64-96/h1-64H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClOc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
Number of atoms194
Net Charge0
Forcefieldmultiple
Molecule ID848748
Visibility Public
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Format

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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
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Current Processing StateCompleted
Total Processing Time2:46:04 (hh:mm:ss)

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