C100H142F60 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D03Z
FormulaC100H142F60
IUPAC InChI Key
MOJXTJDLOKUHMV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H142F60/c101-71(102)73(105,106)49-33-21-15-11-7-5-3-1-2-4-6-8-12-16-22-34-50-74(107,108)75(109,110)52-37-29-31-43-62-93(145,146)99(157,158)97(153,154)91(141,142)60-41-25-19-20-26-42-61-92(143,144)98(155,156)100(159,160)94(147,148)63-44-32-30-40-56-83(125,126)87(133,134)68-70-89(137,138)88(135,136)69-67-86(131,132)82(123,124)55-39-28-27-38-54-81(121,122)85(129,130)66-65-84(127,128)80(119,120)53-36-24-18-14-10-9-13-17-23-35-51-76(111,112)77(113,114)57-45-46-58-78(115,116)79(117,118)59-47-48-64-90(139,140)96(151,152)95(149,150)72(103)104/h71-72H,1-70H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCC(C(C(C(CCCCCCCCC(C(C(C(CCCCCCC(C(CCC(C(CCC(C(CCCCCCC(C(CCC(C(CCCCCCCCCCCCC(C(CCCCC(C(CCCCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Number of atoms302
Net Charge0
Forcefieldmultiple
Molecule ID714633
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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Current Processing StateCompleted
Total Processing Time0:42:19 (hh:mm:ss)

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