C36H28F34O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MGFE
FormulaC36H28F34O4
IUPAC InChI Key
SQJQDQUZCJHQSM-ULQDDVLXSA-N
IUPAC InChI
InChI=1S/C36H28F34O4/c1-15(18-6-4-3-5-7-18)12-17(14-19(71)73-10-8-21(37,38)23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)67)13-16(2)20(72)74-11-9-22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(68,69)70/h3-7,15-17H,8-14H2,1-2H3/t15-,16-,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(C(C(C(C(C(C(C(CCOC(=O)C[CH-4]([CH2-4][CH-4](c1ccccc1)C)C[C@@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID365335
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:21:38 (hh:mm:ss)

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