C100H102F100 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9752
FormulaC100H102F100
IUPAC InChI Key
VIDYALGPFBOACN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H102F100/c1-2-3-4-5-6-7-8-9-10-13-17-20-29-55(109,110)56(111,112)41-46-72(143,144)79(157,158)80(159,160)73(145,146)49-43-60(119,120)58(115,116)40-39-57(113,114)59(117,118)42-47-71(141,142)78(155,156)76(151,152)64(127,128)32-24-25-34-65(129,130)81(161,162)87(173,174)88(175,176)86(171,172)74(147,148)50-45-62(123,124)61(121,122)44-48-70(139,140)77(153,154)75(149,150)63(125,126)31-21-18-15-12-11-14-16-19-28-53(105,106)54(107,108)30-22-23-33-66(131,132)82(163,164)89(177,178)93(185,186)94(187,188)90(179,180)83(165,166)67(133,134)35-26-27-36-68(135,136)84(167,168)91(181,182)95(189,190)97(193,194)99(197,198)100(199,200)98(195,196)96(191,192)92(183,184)85(169,170)69(137,138)38-37-52(103,104)51(101)102/h51H,2-50H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCC(C(CCC(C(C(C(CCC(C(CCC(C(CCC(C(C(C(CCCCC(C(C(C(C(C(CCC(C(CCC(C(C(C(CCCCCCCCCCC(C(CCCCC(C(C(C(C(C(C(C(CCCCC(C(C(C(C(C(C(C(C(C(C(C(CCC(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)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 ID714635
Tautomer Group IDNone
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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Geometry  User Provided Optimized Optimized Optimized
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Total Processing Time1:00:00 (hh:mm:ss)

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