6,13-Bis(triisopropylsilylethynyl)pentacene | C44H54Si2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SLV9
FormulaC44H54Si2
IUPAC InChI Key
FMZQNTNMBORAJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C44H54Si2/c1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44/h13-20,25-34H,1-12H3
IUPAC Name
tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
Common Name6,13-Bis(triisopropylsilylethynyl)pentacene
Canonical SMILES (Daylight)
CC([Si](C(C)C)(C(C)C)C#Cc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)C
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID29403
ChemSpider ID10814431
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:13:39 (hh:mm:ss)

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