C82H54N4O6S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D8XA
FormulaC82H54N4O6S4
IUPAC InChI Key
KDVWAQUXXRCSID-ZOUQSRETSA-N
IUPAC InChI
InChI=1S/C82H54N4O6S4/c1-43-17-25-49(26-18-43)81(50-27-19-44(2)20-28-50)61-33-58-62(34-57(61)77-63(81)37-67(95-77)79-75(91-7)73(89-5)65(93-79)35-59-69(47(39-83)40-84)53-13-9-11-15-55(53)71(59)87)82(51-29-21-45(3)22-30-51,52-31-23-46(4)24-32-52)64-38-68(96-78(58)64)80-76(92-8)74(90-6)66(94-80)36-60-70(48(41-85)42-86)54-14-10-12-16-56(54)72(60)88/h9-38H,1-8H3/b59-35-,60-36-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(sc(c1OC)/C=C/1\C(=O)c2c(C1=C(C#N)C#N)cccc2)c1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(c2ccc(cc2)C)c2ccc(cc2)C)cc(s1)c1sc(c(c1OC)OC)/C=C/1\C(=O)c2c(C1=C(C#N)C#N)cccc2)(c1ccc(cc1)C)c1ccc(cc1)C
Number of atoms150
Net Charge0
Forcefieldmultiple
Molecule ID250573
Visibility Public
Molecule Tags

Format

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NMR Parameters

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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 Time0:32:13 (hh:mm:ss)

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