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65181-78-4 molecular structure
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N-(3-methylphenyl)-4-{4-[(3-methylphenyl)(phenyl)amino]phenyl}-N-phenylaniline

ChemBase ID: 70952
Molecular Formular: C38H32N2
Molecular Mass: 516.67408
Monoisotopic Mass: 516.25654903
SMILES and InChIs

SMILES:
N(c1ccc(cc1)c1ccc(N(c2ccccc2)c2cc(ccc2)C)cc1)(c1ccccc1)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)N(c1ccccc1)c1ccc(cc1)c1ccc(cc1)N(c1cccc(c1)C)c1ccccc1
InChI:
InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3
InChIKey:
OGGKVJMNFFSDEV-UHFFFAOYSA-N

Cite this record

CBID:70952 http://www.chembase.cn/molecule-70952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-methylphenyl)-4-{4-[(3-methylphenyl)(phenyl)amino]phenyl}-N-phenylaniline
IUPAC Traditional name
N-(3-methylphenyl)-4-{4-[(3-methylphenyl)(phenyl)amino]phenyl}-N-phenylaniline
Synonyms
N,N'-Bis(3-methylphenyl)-N,N'-bis(phenyl)benzidine
TPD
N,N′-Bis(3-methylphenyl)-N,N′-diphenylbenzidine
N,N′-双(3-甲基苯基)-N,N′-二苯基-1,1′-联苯-4,4′-二胺
CAS Number
65181-78-4
EC Number
413-810-8
MDL Number
MFCD00144965
PubChem SID
24868055
162036660
PubChem CID
103315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 103315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.290435  LogD (pH = 7.4) 11.290435 
Log P 11.290435  Molar Refractivity 167.5976 cm3
Polarizability 65.76112 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-177 °C(lit.) expand Show data source
Orbital energy
HOMO 5.5 eV expand Show data source
LUMO 2.3 eV expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Hazard statements
H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95+% expand Show data source
99% expand Show data source
OLED Device Performance
ITO/2-TNATA/TPD/Alq3/Mg:Ag1• Color: green• Max. Luminance: 22200 Cd/m2• Turn-On Voltage: 5.5 V expand Show data source
ITO/m-MTDATA/TPD/TTPhPhB/Alq3/LiF/Al4• Color: blue• Max. Luminance: 2600 Cd/m2• Max. EQE: 1.5 %• Turn-On Voltage: 3.4 V expand Show data source
ITO/TPD/Alq3:DCM (10%)/Alq3/Mg:Ag2• Color: red• Max. Luminance: 150 Cd/m2 expand Show data source
ITO/TPD/Znq/Mg:In3• Color: yellow• Max. Luminance: 16200 Cd/m2 expand Show data source
Linear Formula
[-C6H4-4-N(C6H4CH3)C6H5]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 443263 external link
Application
Organic photoconductor. Hole transporter.
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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