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5a,10a-Diphenyl-benzofuro(3,2-b)benzofuran

PubChem CID
632382
Structure
5a,10a-Diphenyl-benzofuro(3,2-b)benzofuran_small.png
5a,10a-Diphenyl-benzofuro(3,2-b)benzofuran_3D_Structure.png
Molecular Formula
Synonyms
  • 5a,10a-Diphenyl-benzofuro(3,2-b)benzofuran
  • SCHEMBL13424236
  • JCFGEAARWMDRPF-UHFFFAOYSA-N
  • 4b,9b-Diphenyl-4b,9b-dihydro[1]benzofuro[3,2-b][1]benzofuran #
Molecular Weight
362.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5a,10a-Diphenyl-benzofuro(3,2-b)benzofuran.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4b,9b-diphenyl-[1]benzofuro[3,2-b][1]benzofuran
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C26H18O2/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)28-26(25,20-13-5-2-6-14-20)22-16-8-10-18-24(22)27-25/h1-18H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)C23C4=CC=CC=C4OC2(C5=CC=CC=C5O3)C6=CC=CC=C6
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C26H18O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
362.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.7
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
362.130679813 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
362.130679813 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
18.5 Ų
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
513
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
2
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
149003
Library
Main library
Total Peaks
50
m/z Top Peak
362
m/z 2nd Highest
257
m/z 3rd Highest
363
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
O-9-612-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    5a,10a-Diphenyl-benzofuro(3,2-b)benzofuran
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    4b,9b-Diphenyl-4b,9b-dihydro[1]benzofuro[3,2-b][1]benzofuran
    https://spectrabase.com/spectrum/FdCWNCG4ZnS
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS