4,4',4"-Tris(N-3-methylphenyl-N-phenyl-amino)triphenylamine | C57H48N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GCE9
FormulaC57H48N4
IUPAC InChI Key
DIVZFUBWFAOMCW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C57H48N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-42H,1-3H3
IUPAC Name
N'-(3-methylphenyl)-N,N-bis[4-[(3-methylphenyl)-phenylamino]phenyl]-N'-phenylbenzene-1,4-diamine
Common Name4,4',4"-Tris(N-3-methylphenyl-N-phenyl-amino)triphenylamine
Canonical SMILES (Daylight)
Cc1cccc(c1)N(c1ccccc1)c1ccc(cc1)N(c1ccc(cc1)N(c1cccc(c1)C)c1ccccc1)c1ccc(cc1)N(c1cccc(c1)C)c1ccccc1
Number of atoms109
Net Charge0
Forcefieldmultiple
Molecule ID130121
ChemSpider ID9236890
Visibility Public
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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 Time0:15:05 (hh:mm:ss)

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