bis(hexane);neodymium;phosphoric acid

C12H29NdO4P-2 — CID 159368892

IUPACbis(hexane);neodymium;phosphoric acid
SMILESO=P(O)(O)O.[CH2-]CCCCC.[CH2-]CCCCC.[Nd]
InChIInChI=1S/2C6H13.Nd.H3O4P/c2*1-3-5-6-4-2;;1-5(2,3)4/h2*1,3-6H2,2H3;;(H3,1,2,3,4)/q2*-1;;
InChIKeyXMEJREOUINGEBF-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.87
Rot. Bonds6

About bis(hexane);neodymium;phosphoric acid

bis(hexane);neodymium;phosphoric acid (PubChem CID 159368892) has the molecular formula C12H29NdO4P-2 and a molecular weight of 412.57 g/mol. Its IUPAC name is bis(hexane);neodymium;phosphoric acid.

Molecular Properties

Compound Namebis(hexane);neodymium;phosphoric acid
PubChem CID159368892
Molecular FormulaC12H29NdO4P-2
Molecular Weight412.57 g/mol
Exact Mass410.09
IUPAC Namebis(hexane);neodymium;phosphoric acid
SMILESO=P(O)(O)O.[CH2-]CCCCC.[CH2-]CCCCC.[Nd]
InChIInChI=1S/2C6H13.Nd.H3O4P/c2*1-3-5-6-4-2;;1-5(2,3)4/h2*1,3-6H2,2H3;;(H3,1,2,3,4)/q2*-1;;
InChIKeyXMEJREOUINGEBF-UHFFFAOYSA-N
XLogP3.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(hexane);neodymium;phosphoric acid?
The IUPAC name of bis(hexane);neodymium;phosphoric acid (CID 159368892) is bis(hexane);neodymium;phosphoric acid.
What is the SMILES notation for bis(hexane);neodymium;phosphoric acid?
The canonical SMILES for bis(hexane);neodymium;phosphoric acid is O=P(O)(O)O.[CH2-]CCCCC.[CH2-]CCCCC.[Nd].
What is the InChIKey of bis(hexane);neodymium;phosphoric acid?
The InChIKey is XMEJREOUINGEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13.Nd.H3O4P/c2*1-3-5-6-4-2;;1-5(2,3)4/h2*1,3-6H2,2H3;;(H3,1,2,3,4)/q2*-1;;.
What are the key properties of bis(hexane);neodymium;phosphoric acid?
bis(hexane);neodymium;phosphoric acid has a molecular weight of 412.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexane);neodymium;phosphoric acid is sourced from PubChem (CID 159368892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).