C44H102O39Si16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FQS7
FormulaC44H102O39Si16
IUPAC InChI Key
NYRJITHABRVPIN-OENZZUODSA-N
IUPAC InChI
InChI=1S/C44H102O39Si16/c1-35-84(36-2,45-11)69-93(55-21,56-22)72-87(39-5,49-15)73-95(59-25,60-26)76-89(41-7,51-17)77-97(63-29,64-30)80-91(43-9,53-19)81-99(67-33,68-34)83-92(44-10,54-20)82-98(65-31,66-32)79-90(42-8,52-18)78-96(61-27,62-28)75-88(40-6,50-16)74-94(57-23,58-24)71-86(38-4,48-14)70-85(37-3,46-12)47-13/h35-44H,1-10H2,11-34H3/t86-,87+,88-,89+,90-,91+,92-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[Si](O[Si@](O[Si](O[Si@](O[Si](O[Si@](O[Si](O[Si](C=C)(C=C)OC)(OC)OC)(C=C)OC)(OC)OC)(C=C)OC)(OC)OC)(C=C)OC)(O[Si@@](O[Si](O[Si@@](O[Si](O[Si@@](O[Si](O[Si@@](O[Si](C=C)(OC)OC)(C=C)OC)(OC)OC)(C=C)OC)(OC)OC)(C=C)OC)(OC)OC)(C=C)OC)OC
Number of atoms201
Net Charge0
Forcefieldmultiple
Molecule ID332070
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:28:32 (hh:mm:ss)

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