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CID 34884145

PubChem CID
34884145
Structure
CID 34884145_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34884145.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[4-(2,2-diphenylethylamino)phenyl]ethyl]-3-nitroaniline

2.1.2 InChI

InChI=1S/C28H27N3O2/c32-31(33)27-13-7-12-26(20-27)29-19-18-22-14-16-25(17-15-22)30-21-28(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-17,20,28-30H,18-19,21H2

2.1.3 InChIKey

DSOHLJLGDYAHIS-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C=C1)C(CNC2=CC=C(C=C2)CCNC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4

2.2 Molecular Formula

C28H27N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.5 g/mol
Property Name
XLogP3-AA
Property Value
7.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
437.21032711 g/mol
Property Name
Monoisotopic Mass
Property Value
437.21032711 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.9 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
542
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS