tetrakis(dibutyl phosphate);thorium(4+)

C32H72O16P4Th — CID 159631139

IUPACtetrakis(dibutyl phosphate);thorium(4+)
SMILESCCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.[Th+4]
InChIInChI=1S/4C8H19O4P.Th/c4*1-3-5-7-11-13(9,10)12-8-6-4-2;/h4*3-8H2,1-2H3,(H,9,10);/q;;;;+4/p-4
InChIKeyMPDIVBJGWSXYPS-UHFFFAOYSA-J
MW1068.85 g/mol
LogP8.35
Rot. Bonds32

About tetrakis(dibutyl phosphate);thorium(4+)

tetrakis(dibutyl phosphate);thorium(4+) (PubChem CID 159631139) has the molecular formula C32H72O16P4Th and a molecular weight of 1068.85 g/mol. Its IUPAC name is tetrakis(dibutyl phosphate);thorium(4+).

Molecular Properties

Compound Nametetrakis(dibutyl phosphate);thorium(4+)
PubChem CID159631139
Molecular FormulaC32H72O16P4Th
Molecular Weight1068.85 g/mol
Exact Mass1068.42
IUPAC Nametetrakis(dibutyl phosphate);thorium(4+)
SMILESCCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.[Th+4]
InChIInChI=1S/4C8H19O4P.Th/c4*1-3-5-7-11-13(9,10)12-8-6-4-2;/h4*3-8H2,1-2H3,(H,9,10);/q;;;;+4/p-4
InChIKeyMPDIVBJGWSXYPS-UHFFFAOYSA-J
XLogP8.35
TPSA234.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.85
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(dibutyl phosphate);thorium(4+)?
The IUPAC name of tetrakis(dibutyl phosphate);thorium(4+) (CID 159631139) is tetrakis(dibutyl phosphate);thorium(4+).
What is the SMILES notation for tetrakis(dibutyl phosphate);thorium(4+)?
The canonical SMILES for tetrakis(dibutyl phosphate);thorium(4+) is CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.[Th+4].
What is the InChIKey of tetrakis(dibutyl phosphate);thorium(4+)?
The InChIKey is MPDIVBJGWSXYPS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H19O4P.Th/c4*1-3-5-7-11-13(9,10)12-8-6-4-2;/h4*3-8H2,1-2H3,(H,9,10);/q;;;;+4/p-4.
What are the key properties of tetrakis(dibutyl phosphate);thorium(4+)?
tetrakis(dibutyl phosphate);thorium(4+) has a molecular weight of 1068.85 g/mol, XLogP of 8.35, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dibutyl phosphate);thorium(4+) is sourced from PubChem (CID 159631139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).