tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)

C48H102LaO12P3 — CID 18461867

IUPACtris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
SMILESCCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[La+3]
InChIInChI=1S/3C16H35O4P.La/c3*1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3
InChIKeyDKKAADOIUVCVQC-UHFFFAOYSA-K
MW1103.16 g/mol
LogP14.76
Rot. Bonds42

About tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)

tris(bis(2-ethylhexyl) phosphate);lanthanum(3+) (PubChem CID 18461867) has the molecular formula C48H102LaO12P3 and a molecular weight of 1103.16 g/mol. Its IUPAC name is tris(bis(2-ethylhexyl) phosphate);lanthanum(3+).

Molecular Properties

Compound Nametris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
PubChem CID18461867
Molecular FormulaC48H102LaO12P3
Molecular Weight1103.16 g/mol
Exact Mass1102.56
IUPAC Nametris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
SMILESCCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[La+3]
InChIInChI=1S/3C16H35O4P.La/c3*1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3
InChIKeyDKKAADOIUVCVQC-UHFFFAOYSA-K
XLogP14.76
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.16
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(bis(2-ethylhexyl) phosphate);lanthanum(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
potassium;bis(2-ethylhexyl) phosphate;urea
CID 174839333
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium
CID 89486174
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
2-ethylhexyl octan-2-yl phosphate
CID 18459399
bis(2-ethylhexyl octan-2-yl phosphate);nickel(2+)
CID 87135845
3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
CID 173420087
CID 87184341
CID 87184341
CID 131883274
CID 131883274
bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
CID 16704221

Frequently Asked Questions

What is the IUPAC name of tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)?
The IUPAC name of tris(bis(2-ethylhexyl) phosphate);lanthanum(3+) (CID 18461867) is tris(bis(2-ethylhexyl) phosphate);lanthanum(3+).
What is the SMILES notation for tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)?
The canonical SMILES for tris(bis(2-ethylhexyl) phosphate);lanthanum(3+) is CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[La+3].
What is the InChIKey of tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)?
The InChIKey is DKKAADOIUVCVQC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H35O4P.La/c3*1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3.
What are the key properties of tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)?
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+) has a molecular weight of 1103.16 g/mol, XLogP of 14.76, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(2-ethylhexyl) phosphate);lanthanum(3+) is sourced from PubChem (CID 18461867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).