tris(dioctan-2-yl phosphate);neodymium(3+)

C48H102NdO12P3 — CID 22237881

IUPACtris(dioctan-2-yl phosphate);neodymium(3+)
SMILESCCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.[Nd+3]
InChIInChI=1S/3C16H35O4P.Nd/c3*1-5-7-9-11-13-15(3)19-21(17,18)20-16(4)14-12-10-8-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3
InChIKeyJAGXRFFDUAYIAG-UHFFFAOYSA-K
MW1108.49 g/mol
LogP15.62
Rot. Bonds42

About tris(dioctan-2-yl phosphate);neodymium(3+)

tris(dioctan-2-yl phosphate);neodymium(3+) (PubChem CID 22237881) has the molecular formula C48H102NdO12P3 and a molecular weight of 1108.49 g/mol. Its IUPAC name is tris(dioctan-2-yl phosphate);neodymium(3+).

Molecular Properties

Compound Nametris(dioctan-2-yl phosphate);neodymium(3+)
PubChem CID22237881
Molecular FormulaC48H102NdO12P3
Molecular Weight1108.49 g/mol
Exact Mass1105.57
IUPAC Nametris(dioctan-2-yl phosphate);neodymium(3+)
SMILESCCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.[Nd+3]
InChIInChI=1S/3C16H35O4P.Nd/c3*1-5-7-9-11-13-15(3)19-21(17,18)20-16(4)14-12-10-8-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3
InChIKeyJAGXRFFDUAYIAG-UHFFFAOYSA-K
XLogP15.62
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.49
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dioctan-2-yl phosphate;iron(2+)
CID 157379729
dihexan-2-yl phosphate;zinc
CID 140567710
nonadecan-2-yl phosphate
CID 21219886
dipotassium;tridecan-2-yl phosphate
CID 139671549
decan-2-yloxy(methyl)phosphinate
CID 170850603
2-ethylhexyl octan-2-yl phosphate
CID 18459399
2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
CID 170850980
bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
CID 87135845
2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
CID 88710365
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
decan-2-yl fluoro hydrogen phosphate
CID 175171865
butyl diheptan-2-yl phosphate
CID 22497679

Frequently Asked Questions

What is the IUPAC name of tris(dioctan-2-yl phosphate);neodymium(3+)?
The IUPAC name of tris(dioctan-2-yl phosphate);neodymium(3+) (CID 22237881) is tris(dioctan-2-yl phosphate);neodymium(3+).
What is the SMILES notation for tris(dioctan-2-yl phosphate);neodymium(3+)?
The canonical SMILES for tris(dioctan-2-yl phosphate);neodymium(3+) is CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.CCCCCCC(C)OP(=O)([O-])OC(C)CCCCCC.[Nd+3].
What is the InChIKey of tris(dioctan-2-yl phosphate);neodymium(3+)?
The InChIKey is JAGXRFFDUAYIAG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H35O4P.Nd/c3*1-5-7-9-11-13-15(3)19-21(17,18)20-16(4)14-12-10-8-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3.
What are the key properties of tris(dioctan-2-yl phosphate);neodymium(3+)?
tris(dioctan-2-yl phosphate);neodymium(3+) has a molecular weight of 1108.49 g/mol, XLogP of 15.62, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dioctan-2-yl phosphate);neodymium(3+) is sourced from PubChem (CID 22237881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).