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Thorium, tetrakis(1,3-diphenyl-1,3-propanedionato)-

PubChem CID
11987441
Structure
Thorium, tetrakis(1,3-diphenyl-1,3-propanedionato)-_small.png
Thorium, tetrakis(1,3-diphenyl-1,3-propanedionato)-_3D_Structure.png
Molecular Formula
Synonyms
  • Thorium, tetrakis(1,3-diphenyl-1,3-propanedionato)-
  • DCTKLVBIQDUVRW-BRKFAOLDSA-J
  • Thorium, tetrakis(1,3-diphenyl-1,3-propanedionato-O,O')-
Molecular Weight
1129.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-01-10
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Thorium, tetrakis(1,3-diphenyl-1,3-propanedionato)-.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;thorium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/4C15H12O2.Th/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h4*1-11,16H;/b4*14-11-;
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

COCQDRSHWFXOIB-BRKFAOLDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)/C(=C/C(=O)C2=CC=CC=C2)/O.C1=CC=C(C=C1)/C(=C/C(=O)C2=CC=CC=C2)/O.C1=CC=C(C=C1)/C(=C/C(=O)C2=CC=CC=C2)/O.C1=CC=C(C=C1)/C(=C/C(=O)C2=CC=CC=C2)/O.[Th]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C60H48O8Th
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
1129.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1128.37297 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1128.37297 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
149Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
69
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1370
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
4
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
5
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

NIST Number
18771
Library
Main library
Total Peaks
38
m/z Top Peak
901
m/z 2nd Highest
902
m/z 3rd Highest
903
Thumbnail
Thumbnail

6 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
    Thorium, tetrakis(1,3-diphenyl-1,3-propanedionato-O,O')-
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
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