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1,10-Phenanthroline, 2,9-bis(diphenylphosphinyl)-

PubChem CID
636049
Structure
1,10-Phenanthroline, 2,9-bis(diphenylphosphinyl)-_small.png
1,10-Phenanthroline, 2,9-bis(diphenylphosphinyl)-_3D_Structure.png
1,10-Phenanthroline, 2,9-bis(diphenylphosphinyl)-__Crystal_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL11991055
  • FSGLWUQQTYBUOF-UHFFFAOYSA-N
  • 1,10-Phenanthroline, 2,9-bis(diphenylphosphinyl)-
  • 2,9-Bis(diphenylphosphoryl)[1,10]phenanthroline #
Molecular Weight
580.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,10-Phenanthroline, 2,9-bis(diphenylphosphinyl)-.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Borisova, Nataliya E.; Kharcheva, Anastasia V.; Patsaeva, Svetlana V.; Korotkov, Leonid A.; Bakaev, Sergey; Reshetova, Marina D.; Lyssenko, Konstantin A.; Belova, Elena V.; Myasoedov, Boris F.. Hard-and-soft phosphinoxide receptors for f-element binding: structure and photophysical properties of europium(iii) complexes.. Dalton transactions (Cambridge, England : 2003) 2017;46(7):2238-2248. DOI: 10.1039/c6dt04681a
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
8.5375 Å
b
12.2811 Å
c
15.439 Å
α
69.800 °
β
84.355 °
γ
84.962 °
Z
2
Z'
1
Residual factor
0.1998

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,9-bis(diphenylphosphoryl)-1,10-phenanthroline
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C36H26N2O2P2/c39-41(29-13-5-1-6-14-29,30-15-7-2-8-16-30)33-25-23-27-21-22-28-24-26-34(38-36(28)35(27)37-33)42(40,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=NC4=C(C=CC5=C4N=C(C=C5)P(=O)(C6=CC=CC=C6)C7=CC=CC=C7)C=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C36H26N2O2P2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
580.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.4
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
580.14695207 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
580.14695207 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
59.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
857
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
154919
Library
Main library
Total Peaks
225
m/z Top Peak
580
m/z 2nd Highest
579
m/z 3rd Highest
581
Thumbnail
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. 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
    1,10-Phenanthroline, 2,9-bis(diphenylphosphinyl)-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    2,9-Bis(diphenylphosphoryl)[1,10]phenanthroline
    https://spectrabase.com/spectrum/C4yukwX2c8e
  5. PubChem
  6. PATENTSCOPE (WIPO)
CONTENTS