An official website of the United States government

10-Bromo-10'-(2-naphthyl)-9,9'-bianthracene

PubChem CID
91972118
Structure
10-Bromo-10'-(2-naphthyl)-9,9'-bianthracene_small.png
10-Bromo-10'-(2-naphthyl)-9,9'-bianthracene_3D_Structure.png
Molecular Formula
Synonyms
  • 1172087-81-8
  • 10-Bromo-10'-(2-naphthyl)-9,9'-bianthracene
  • 9,9'-Bianthracene, 10-broMo-10'-(2-naphthalenyl)-
  • 9-bromo-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
  • 10-bromo-10'-(naphthalen-2-yl)-9,9'-bianthracene
Molecular Weight
559.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2015-11-02
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
10-Bromo-10'-(2-naphthyl)-9,9'-bianthracene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-bromo-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C38H23Br/c39-38-33-19-9-7-17-31(33)37(32-18-8-10-20-34(32)38)36-29-15-5-3-13-27(29)35(28-14-4-6-16-30(28)36)26-22-21-24-11-1-2-12-25(24)23-26/h1-23H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=C7C=CC=CC7=C(C8=CC=CC=C86)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C38H23Br
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
559.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.1
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
558.09831 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
558.09831 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
787
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 Patents

6.1 WIPO PATENTSCOPE

7 Information Sources

CONTENTS