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3,5-Dichloro-N,N-bis(4,4-diphenylbut-3-en-1-yl)aniline

PubChem CID
71366790
Structure
3,5-Dichloro-N,N-bis(4,4-diphenylbut-3-en-1-yl)aniline_small.png
3,5-Dichloro-N,N-bis(4,4-diphenylbut-3-en-1-yl)aniline_3D_Structure.png
Molecular Formula
Synonyms
  • 501078-00-8
  • 3,5-Dichloro-N,N-bis(4,4-diphenylbut-3-en-1-yl)aniline
  • DTXSID50790141
Molecular Weight
574.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2013-05-22
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3,5-Dichloro-N,N-bis(4,4-diphenylbut-3-en-1-yl)aniline.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichloro-N,N-bis(4,4-diphenylbut-3-enyl)aniline
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C38H33Cl2N/c39-34-27-35(40)29-36(28-34)41(25-13-23-37(30-15-5-1-6-16-30)31-17-7-2-8-18-31)26-14-24-38(32-19-9-3-10-20-32)33-21-11-4-12-22-33/h1-12,15-24,27-29H,13-14,25-26H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

UGTZVHXXCRCELD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)C(=CCCN(CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC(=C4)Cl)Cl)C5=CC=CC=C5
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C38H33Cl2N
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

501078-00-8

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
574.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.3
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
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
573.1990054 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
573.1990054 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
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
691
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
0
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)

5 Chemical Vendors

6 Information Sources

CONTENTS