C68H42 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZOZJ
FormulaC68H42
IUPAC InChI Key
KFLLNRPLCXSUBC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C68H42/c1-4-8-28-23-41-37-19-16-32-26-46-47-29(9-5-2)14-18-38(47)45-27-44-35-12-7-11-34(35)36-21-22-39-43-25-31(10-6-3)33-17-13-30-15-20-40-50(42(41)24-28)61-52(37)49(32)60-59(46)58(45)62-57(44)53(36)54(39)63-65-56(43)51(33)48(30)55(40)64(65)67(61)66(60)68(62)63/h7,12-17,19-23,25-27H,4-6,8-11,18,24H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC1=Cc2c(C1)c1c3c4c2ccc2c4c4c5c3c3c6c1ccc1c6c6c7c3c3c5c5c8c4c(c2)c2C(=CCc2c8cc2c5c4c3c(c7cc(c6cc1)CCC)ccc4c1c2C=CC1)CCC
Number of atoms110
Net Charge0
Forcefieldmultiple
Molecule ID1670382
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 Time0:09:56 (hh:mm:ss)

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