chempirical

4,4',4''-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine

C57H48N4CAS 124729-98-2789.04 g/mol

Open in Covalent MOL file
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Tertiary amine

Properties

Molecular formula
C57H48N4
Molar mass
789.04 g/mol
Exact mass
788.3879 Da
logP
16.49Crippen estimate
Polar surface area
13.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
12

Identifiers

CAS number
124729-98-2
SMILES
CC1=CC(=CC=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)N(C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC=CC(=C6)C)C7=CC=C(C=C7)N(C8=CC=CC=C8)C9=CC=CC(=C9)C
InChIKey
DIVZFUBWFAOMCW-UHFFFAOYSA-N
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

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Work with 4,4',4''-Tris(N-3-methylphenyl-N-phenylamino)triphenylamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N,N′-Diphenyl-N,N-bis(3-methylphenyl)-1,1′-biphenyl-4,4′-diamine65181-78-488 % similar 4-Methyl-N-(4-methylphenyl)-N-phenylbenzenamine20440-95-371 % similar Dimethyl-M-toluidine121-72-259 % similar Tri-P-tolylamine1159-53-154 % similar N,N-Diethyl-M-toluidine91-67-853 % similar M-Xylene108-38-352 % similar N,N,N′,N′-Tetraphenylbenzidine15546-43-752 % similar N-[1,1-Biphenyl]-4-yl-N-phenyl-[1,1-biphenyl]-4-amine122215-84-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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