C36H24 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NYQD
FormulaC36H24
IUPAC InChI Key
ZVUZLHDATWCFQW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C36H24/c1-4-16-31-25(10-1)13-7-19-34(31)28-22-29(35-20-8-14-26-11-2-5-17-32(26)35)24-30(23-28)36-21-9-15-27-12-3-6-18-33(27)36/h1-24H
IUPAC Name
1-[3,5-di(naphthalen-1-yl)phenyl]naphthalene
Common Name
Canonical SMILES (Daylight)
c1ccc2c(c1)c(ccc2)c1cc(cc(c1)c1cccc2c1cccc2)c1cccc2c1cccc2
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID355821
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:09:14 (hh:mm:ss)

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