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4-Bromo-4'-[di(p-tolyl)amino]stilbene

PubChem CID
19360825
Structure
4-Bromo-4'-[di(p-tolyl)amino]stilbene_small.png
4-Bromo-4'-[di(p-tolyl)amino]stilbene_3D_Structure.png
Molecular Formula
Synonyms
  • 4-Bromo-4'-[di(p-tolyl)amino]stilbene
  • 101186-77-0
  • 4-(4-Bromostyryl)-N,N-di-p-tolylaniline
  • (BenzenaMine, 4-[2-(4-broMophenyl)ethenyl]-N,N-bis(4-Methylphenyl)-
  • MFCD28975103
Molecular Weight
454.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-12-04
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Bromo-4'-[di(p-tolyl)amino]stilbene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[(E)-2-(4-bromophenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C28H24BrN/c1-21-3-15-26(16-4-21)30(27-17-5-22(2)6-18-27)28-19-11-24(12-20-28)8-7-23-9-13-25(29)14-10-23/h3-20H,1-2H3/b8-7+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

UDHCDVGKGPSNLA-BQYQJAHWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H24BrN
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
8.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
453.10921 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
453.10921 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
3.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
491
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
402870
Library
Main library
Total Peaks
71
m/z Top Peak
453
m/z 2nd Highest
455
m/z 3rd Highest
454
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
JX-2015-4-648
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    benzenamine, 4-[2-(4-bromophenyl)ethenyl]-N,N-bis(4-methylphenyl)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    (E)-4-(4-bromostyryl)-N,N-di-p-tolylaniline
    https://spectrabase.com/spectrum/Jp9e3YUrOUg
    (E)-4-(4-bromostyryl)-N,N-di-p-tolylaniline
    https://spectrabase.com/spectrum/Gw6yTTiWow1
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS