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2,7-Dibromo-9-(2-bromoethyl)-9-decyl-9H-fluorene

PubChem CID
71412852
Structure
2,7-Dibromo-9-(2-bromoethyl)-9-decyl-9H-fluorene_small.png
2,7-Dibromo-9-(2-bromoethyl)-9-decyl-9H-fluorene_3D_Structure.png
Molecular Formula
Synonyms
  • 2,7-Dibromo-9-(2-bromoethyl)-9-decyl-9H-fluorene
  • 874353-21-6
  • DTXSID40832387
Molecular Weight
571.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-22
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,7-Dibromo-9-(2-bromoethyl)-9-decyl-9H-fluorene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,7-dibromo-9-(2-bromoethyl)-9-decylfluorene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C25H31Br3/c1-2-3-4-5-6-7-8-9-14-25(15-16-26)23-17-19(27)10-12-21(23)22-13-11-20(28)18-24(22)25/h10-13,17-18H,2-9,14-16H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

XBEJQVDFWCELTK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCCCCCCCCC1(C2=C(C=CC(=C2)Br)C3=C1C=C(C=C3)Br)CCBr
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C25H31Br3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

874353-21-6

2.3.2 DSSTox Substance ID

2.3.3 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
571.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
11.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
569.99554 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
567.99759 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
425
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2019.01.04)

5 Chemical Vendors

6 Information Sources

CONTENTS