C100H82F120 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)562T
FormulaC100H82F120
IUPAC InChI Key
RCXFBJDLTBXHMF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H82F120/c1-2-42(103,104)62(143,144)74(167,168)84(187,188)93(205,206)94(207,208)87(193,194)79(177,178)70(159,160)58(135,136)37-33-49(117,118)47(113,114)29-30-48(115,116)50(119,120)34-38-59(137,138)71(161,162)80(179,180)88(195,196)95(209,210)96(211,212)89(197,198)82(183,184)72(163,164)60(139,140)40-39-55(129,130)64(147,148)63(145,146)51(121,122)26-21-22-28-54(127,128)67(153,154)78(175,176)86(191,192)97(213,214)99(217,218)100(219,220)98(215,216)90(199,200)81(181,182)69(157,158)57(133,134)36-32-46(111,112)44(107,108)24-19-20-27-53(125,126)65(149,150)75(169,170)76(171,172)68(155,156)56(131,132)35-31-45(109,110)43(105,106)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25-52(123,124)66(151,152)77(173,174)85(189,190)92(203,204)91(201,202)83(185,186)73(165,166)61(141,142)41(101)102/h41H,2-40H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(C(C(C(C(C(C(C(C(C(CCC(C(CCC(C(CCC(C(C(C(C(C(C(C(C(C(CCC(C(C(C(CCCCC(C(C(C(C(C(C(C(C(C(C(C(CCC(C(CCCCC(C(C(C(C(C(CCC(C(CCCCCCCCCCCCCCCCCCC(C(C(C(C(C(C(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)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 ID714636
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 Time1:13:57 (hh:mm:ss)

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