6,13-bis(2-(trimethylsilyl)ethynyl)pentacene | C32H30Si2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ORSK
FormulaC32H30Si2
IUPAC InChI Key
MYKQRRZJBVVBMU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H30Si2/c1-33(2,3)17-15-27-29-19-23-11-7-9-13-25(23)21-31(29)28(16-18-34(4,5)6)32-22-26-14-10-8-12-24(26)20-30(27)32/h7-14,19-22H,1-6H3
IUPAC Name
trimethyl-[2-[13-(2-trimethylsilylethynyl)pentacen-6-yl]ethynyl]silane
Common Name6,13-bis(2-(trimethylsilyl)ethynyl)pentacene
Canonical SMILES (Daylight)
C[Si](C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[Si](C)(C)C)(C)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID302681
ChemSpider ID11635958
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:04:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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