C100H98F104 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TEVJ
FormulaC100H98F104
IUPAC InChI Key
XMIVHKSDJHRLGM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H98F104/c101-49(102)51(105,106)23-17-11-7-3-1-2-4-8-12-18-24-53(109,110)54(111,112)25-19-13-9-5-6-10-14-21-27-65(133,134)77(157,158)79(161,162)68(139,140)43-44-70(143,144)82(167,168)81(165,166)67(137,138)39-35-61(125,126)59(121,122)33-34-60(123,124)62(127,128)36-41-72(147,148)85(173,174)91(185,186)95(193,194)96(195,196)92(187,188)87(177,178)76(155,156)48-47-74(151,152)84(171,172)90(183,184)89(181,182)83(169,170)71(145,146)40-37-63(129,130)64(131,132)38-42-73(149,150)86(175,176)93(189,190)97(197,198)99(201,202)100(203,204)98(199,200)94(191,192)88(179,180)75(153,154)46-45-69(141,142)80(163,164)78(159,160)66(135,136)28-22-16-15-20-26-55(113,114)57(117,118)31-32-58(119,120)56(115,116)30-29-52(107,108)50(103)104/h49-50H,1-48H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(C(CCCCCCCCCCCCC(C(CCCCCCCCCCC(C(C(C(CCC(C(C(C(CCC(C(CCC(C(CCC(C(C(C(C(C(C(C(CCC(C(C(C(C(C(CCC(C(CCC(C(C(C(C(C(C(C(C(C(CCC(C(C(C(CCCCCCC(C(CCC(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)(F)F)F
Number of atoms302
Net Charge0
Forcefieldmultiple
Molecule ID714595
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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Current Processing StateCompleted
Total Processing Time10:22:09 (hh:mm:ss)

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