C96H65ClO24S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FRBH
FormulaC96H65ClO24S8
IUPAC InChI Key
SEOROOIEQTWTMU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C96H65ClO24S8/c97-65-1-33-81(34-2-65)122(99,100)83-37-5-67(6-38-83)115-69-9-41-85(42-10-69)124(103,104)87-45-13-71(14-46-87)117-73-17-49-89(50-18-73)126(107,108)91-53-21-75(22-54-91)119-77-25-57-93(58-26-77)128(111,112)95-61-29-79(30-62-95)121-80-31-63-96(64-32-80)129(113,114)94-59-27-78(28-60-94)120-76-23-55-92(56-24-76)127(109,110)90-51-19-74(20-52-90)118-72-15-47-88(48-16-72)125(105,106)86-43-11-70(12-44-86)116-68-7-39-84(40-8-68)123(101,102)82-35-3-66(98)4-36-82/h1-64,98H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
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)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
Number of atoms194
Net Charge0
Forcefieldmultiple
Molecule ID848734
Visibility Public
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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 Time2:50:08 (hh:mm:ss)

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