C100H162F40 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z265
FormulaC100H162F40
IUPAC InChI Key
PNCSRKBDPJALQE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H162F40/c101-81(102)83(105,106)69-65-66-79-93(125,126)99(137,138)97(133,134)91(121,122)77-63-55-45-39-32-28-24-20-16-12-8-4-2-6-9-13-17-21-25-29-35-41-49-57-70-84(107,108)86(111,112)72-60-52-47-48-53-61-73-87(113,114)85(109,110)71-58-50-43-37-33-34-40-46-56-64-78-92(123,124)98(135,136)100(139,140)94(127,128)80-68-67-75-89(117,118)88(115,116)74-59-51-42-36-30-26-22-18-14-10-5-1-3-7-11-15-19-23-27-31-38-44-54-62-76-90(119,120)96(131,132)95(129,130)82(103)104/h81-82H,1-80H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(C(CCCCC(C(C(C(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCC(C(CCCCCCCCCCCCC(C(C(C(CCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCC(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
Number of atoms302
Net Charge0
Forcefieldmultiple
Molecule ID714632
Tautomer Group IDNone
Visibility Public
Molecule Tags

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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 Time0:30:05 (hh:mm:ss)

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