C51H23F81 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ONZ5
FormulaC51H23F81
IUPAC InChI Key
XFDJQDKDCZNXOU-WQXPEFPKSA-N
IUPAC InChI
InChI=1S/C51H23F81/c1-2-12(52,53)3-13(54,55)4-14(56,57)5-15(58,59)6-16(60,61)7-17(62,63)8-18(64,65)9-19(66,67)10-20(68,69)11-21(70,71)31(81,82)22(72,42(103,104)105)32(83,84)23(73,43(106,107)108)33(85,86)24(74,44(109,110)111)34(87,88)25(75,45(112,113)114)35(89,90)26(76,46(115,116)117)36(91,92)27(77,47(118,119)120)37(93,94)28(78,48(121,122)123)38(95,96)29(79,49(124,125)126)39(97,98)30(80,50(127,128)129)40(99,100)41(101,102)51(130,131)132/h2-11H2,1H3/t22-,23-,24-,25-,26-,27-,28-,29-,30-/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([C@@](C(F)(F)F)(C([C@](C([C@](C([C@](C([C@](C(C(C(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)(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)(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 atoms155
Net Charge0
Forcefieldmultiple
Molecule ID701570
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 Time0:16:02 (hh:mm:ss)

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