C82H86F80 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YIZI
FormulaC82H86F80
IUPAC InChI Key
ACFKZYPNGHNQCG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C82H86F80/c1-3-44(85,86)5-46(89,90)7-48(93,94)9-50(97,98)11-52(101,102)13-54(105,106)15-56(109,110)17-58(113,114)19-60(117,118)21-62(121,122)23-64(125,126)25-66(129,130)27-68(133,134)29-70(137,138)31-72(141,142)33-74(145,146)35-76(149,150)37-78(153,154)39-80(157,158)41-82(161,162)42-81(159,160)40-79(155,156)38-77(151,152)36-75(147,148)34-73(143,144)32-71(139,140)30-69(135,136)28-67(131,132)26-65(127,128)24-63(123,124)22-61(119,120)20-59(115,116)18-57(111,112)16-55(107,108)14-53(103,104)12-51(99,100)10-49(95,96)8-47(91,92)6-45(87,88)4-43(2,83)84/h3-42H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(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)(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 atoms248
Net Charge0
Forcefieldmultiple
Molecule ID607081
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:37:12 (hh:mm:ss)

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