4,4'-cyclohexylidenebis(n,n-bis(p-tolyl)aniline) | C46H46N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OLMW
FormulaC46H46N2
IUPAC InChI Key
ZOKIJILZFXPFTO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C46H46N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-31H,5-7,32-33H2,1-4H3
IUPAC Name
4-[1-[4-[bis(4-methylphenyl)amino]phenyl]cyclohexyl]-N,N-bis(4-methylphenyl)aniline
Common Name4,4'-cyclohexylidenebis(n,n-bis(p-tolyl)aniline)
Canonical SMILES (Daylight)
Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C1(CCCCC1)c1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C
Number of atoms94
Net Charge0
Forcefieldmultiple
Molecule ID130088
ChemSpider ID84896
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time8 days, 10:27:10 (hh:mm:ss)

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