H52O122Si48 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XK5G
FormulaH52O122Si48
IUPAC InChI Key
ILFZTFYLJCMGKX-PLWQSJPOSA-N
IUPAC InChI
InChI=1S/H52O122Si48/c1-123(2)53-125(5,6)73-157-77-139(33,34)71-145(41)87-149(45)63-132(19,20)62-148(44)86-144(40)58-130(15,16)60-152(48)94-156(52)104-158-74-126(7,8)54-124(3,4)56-128(11,12)76-163-110-159-79-133(21,22)65-141(37)67-135(25,26)81-160-95-151(47)59-129(13,14)57-143(39)85-147(43)61-131(17,18)64-150(46)88-146(42,72-140(35,36)78-158)92-154(50,90-143)101-168(113-160,118-165(108-158,116-163)84-138(31,32)70-141)121-170(120-167(98-148,100-150)106-156,119-166(97-147,99-149)105-155(51,93-151)103-157)122-169(102-153(49,89-144)91-145)114-161(96-152,112-163)82-136(27,28)68-142(38,66-134(23,24)80-159)69-137(29,30)83-164(107-157,117-169)115-162(109-159,111-160)75-127(9,10)55-123/h1-52H/t141-,142-,143-,144-,145+,146+,147-,148-,149+,150+,151+,152+,153-,154-,155-,156-,157-,158-,159-,160+,161+,162+,163+,164-,165-,166+,167+,168+,169+,170-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[Si]1(O)O[Si@@]23O[Si@]45O[Si@]67O[Si](O[Si@@](O1)(O)O[Si](O)(O)O[Si@]18O[Si@]9(O3)O[Si@@]3%10O[Si@]%11%12O[Si@@]%13(O[Si@](O2)(O[Si](O)(O)O[Si](O[Si](O5)(O)O)(O)O)O[Si](O)(O)O[Si@]2(O[Si@](O9)(O)O[Si@]5(O)O[Si@](O[Si@]9(O3)O[Si@](O[Si@@](O8)(O)O[Si](O5)(O)O)(O)O[Si@]35O[Si@@]8(O[Si@](O6)(O1)O[Si](O)(O)O[Si](O)(O)O[Si](O3)(O)O)O[Si@@]1(O[Si@@](O4)(O[Si@](O%13)(O)O[Si](O)(O)O[Si@@]3(O[Si@@](O1)(O)O[Si@](O[Si@@](O9)(O)O[Si](O[Si@@](O%11)(O)O3)(O)O)(O)O[Si](O5)(O)O)O)O[Si](O)(O)O[Si@@](O[Si](O7)(O)O)(O)O[Si](O8)(O)O)O%10)(O)O[Si](O[Si@@](O%12)(O2)O)(O)O)O)O)(O)O
Number of atoms222
Net Charge0
Forcefieldmultiple
Molecule ID846540
Visibility Public
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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
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Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time2:32:05 (hh:mm:ss)

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