tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)

C42H84FeO6P3 — CID 19865296

IUPACtris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)
SMILESCCCCC(CC)CP(=O)([O-])C1CCCCC1.CCCCC(CC)CP(=O)([O-])C1CCCCC1.CCCCC(CC)CP(=O)([O-])C1CCCCC1.[Fe+3]
InChIInChI=1S/3C14H29O2P.Fe/c3*1-3-5-9-13(4-2)12-17(15,16)14-10-7-6-8-11-14;/h3*13-14H,3-12H2,1-2H3,(H,15,16);/q;;;+3/p-3
InChIKeyOEJVMGQSXMKLOB-UHFFFAOYSA-K
MW833.89 g/mol
LogP12.52
Rot. Bonds21

About tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)

tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+) (PubChem CID 19865296) has the molecular formula C42H84FeO6P3 and a molecular weight of 833.89 g/mol. Its IUPAC name is tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+).

Molecular Properties

Compound Nametris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)
PubChem CID19865296
Molecular FormulaC42H84FeO6P3
Molecular Weight833.89 g/mol
Exact Mass833.48
IUPAC Nametris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)
SMILESCCCCC(CC)CP(=O)([O-])C1CCCCC1.CCCCC(CC)CP(=O)([O-])C1CCCCC1.CCCCC(CC)CP(=O)([O-])C1CCCCC1.[Fe+3]
InChIInChI=1S/3C14H29O2P.Fe/c3*1-3-5-9-13(4-2)12-17(15,16)14-10-7-6-8-11-14;/h3*13-14H,3-12H2,1-2H3,(H,15,16);/q;;;+3/p-3
InChIKeyOEJVMGQSXMKLOB-UHFFFAOYSA-K
XLogP12.52
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.89
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18365586
bis(bis(2-ethylhexyl)phosphinate);chromium(2+)
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cyclohexyl(10-ethyltetradecan-7-yloxy)phosphinic acid
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bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone
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N-[(1S)-1-cycloheptylethyl]-2-ethylhexan-1-amine
CID 81392135
N-(1-cyclohexylpropyl)-2-ethylhexan-1-amine
CID 63492618
3-(diethoxyphosphorylmethyl)heptane
CID 13197361
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
2-ethylhexylazanium hydroxide
CID 23510548
4-ethyl-1-(2-hydroxycyclohexyl)octan-1-one
CID 143081263

Frequently Asked Questions

What is the IUPAC name of tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)?
The IUPAC name of tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+) (CID 19865296) is tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+).
What is the SMILES notation for tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)?
The canonical SMILES for tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+) is CCCCC(CC)CP(=O)([O-])C1CCCCC1.CCCCC(CC)CP(=O)([O-])C1CCCCC1.CCCCC(CC)CP(=O)([O-])C1CCCCC1.[Fe+3].
What is the InChIKey of tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)?
The InChIKey is OEJVMGQSXMKLOB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H29O2P.Fe/c3*1-3-5-9-13(4-2)12-17(15,16)14-10-7-6-8-11-14;/h3*13-14H,3-12H2,1-2H3,(H,15,16);/q;;;+3/p-3.
What are the key properties of tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+)?
tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+) has a molecular weight of 833.89 g/mol, XLogP of 12.52, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexyl(2-ethylhexyl)phosphinate);iron(3+) is sourced from PubChem (CID 19865296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).