C52H26F80 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WA3P
FormulaC52H26F80
IUPAC InChI Key
SESGAWAZWJXVAB-VIJVSULRSA-N
IUPAC InChI
InChI=1S/C52H26F80/c1-3-14(54,55)4-15(56,57)5-16(58,59)6-17(60,61)7-18(62,63)8-19(64,65)9-20(66,67)10-21(68,69)11-22(70,71)12-23(72,73)34(85,86)25(75,45(109,110)111)36(89,90)27(77,47(115,116)117)38(93,94)29(79,49(121,122)123)40(97,98)31(81,51(127,128)129)42(101,102)32(82,52(130,131)132)41(99,100)30(80,50(124,125)126)39(95,96)28(78,48(118,119)120)37(91,92)26(76,46(112,113)114)35(87,88)24(74,44(106,107)108)33(83,84)13(2,53)43(103,104)105/h3-12H2,1-2H3/t13-,24+,25-,26+,27-,28+,29-,30+,31-,32+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C([C@](C([C@](C([C@](C([C@@](C(F)(F)F)(C([C@](C([C@](C([C@](C([C@](C([C@](C([C@@](C(F)(F)F)(F)C)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(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
Number of atoms158
Net Charge0
Forcefieldmultiple
Molecule ID701554
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:32:05 (hh:mm:ss)

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