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CID 71508304

PubChem CID
71508304
Structure
CID 71508304_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
467.6 g/mol
Dates
  • Create:
    2013-06-10

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 71508304.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-(5-phenylpentylamino)-3-thiomorpholin-4-ylacenaphthyleno[1,2-b]pyrrol-8-one

2.1.2 InChI

InChI=1S/C29H29N3OS/c33-29-28(30-15-6-2-5-10-20-8-3-1-4-9-20)26-22-13-14-24(32-16-18-34-19-17-32)21-11-7-12-23(25(21)22)27(26)31-29/h1,3-4,7-9,11-14H,2,5-6,10,15-19H2,(H,30,31,33)

2.1.3 InChIKey

AOBCRGFVAZHASJ-UHFFFAOYSA-N

2.1.4 SMILES

C1CSCCN1C2=C3C=CC=C4C3=C(C=C2)C5=C(C(=O)N=C45)NCCCCCC6=CC=CC=C6

2.2 Molecular Formula

C29H29N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
467.6 g/mol
Property Name
XLogP3-AA
Property Value
6.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
467.20313373 g/mol
Property Name
Monoisotopic Mass
Property Value
467.20313373 g/mol
Property Name
Topological Polar Surface Area
Property Value
70 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
810
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