2,7-Dioctyl[1]benzothieno[3,2-b][1]benzothiophene | C30H40S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8Q3B
FormulaC30H40S2
IUPAC InChI Key
YWIGIVGUASXDPK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H40S2/c1-3-5-7-9-11-13-15-23-17-19-25-27(21-23)31-30-26-20-18-24(22-28(26)32-29(25)30)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3
IUPAC Name
Common Name2,7-Dioctyl[1]benzothieno[3,2-b][1]benzothiophene
Canonical SMILES (Daylight)
CCCCCCCCc1ccc2c(c1)sc1c2sc2c1ccc(c2)CCCCCCCC
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID342209
ChemSpider ID29325841
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

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 Time0:08:03 (hh:mm:ss)

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