iron;pentakis(tris(prop-2-enoxy)phosphanium)

C45H80FeO15P5+5 — CID 88840640

IUPACiron;pentakis(tris(prop-2-enoxy)phosphanium)
SMILESC=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.[Fe]
InChIInChI=1S/5C9H16O3P.Fe/c5*1-4-7-10-13(11-8-5-2)12-9-6-3;/h5*4-6,13H,1-3,7-9H2;/q5*+1;
InChIKeyPYJHHJIUUJBWHW-UHFFFAOYSA-N
MW1071.83 g/mol
LogP12.76
Rot. Bonds45

About iron;pentakis(tris(prop-2-enoxy)phosphanium)

iron;pentakis(tris(prop-2-enoxy)phosphanium) (PubChem CID 88840640) has the molecular formula C45H80FeO15P5+5 and a molecular weight of 1071.83 g/mol. Its IUPAC name is iron;pentakis(tris(prop-2-enoxy)phosphanium).

Molecular Properties

Compound Nameiron;pentakis(tris(prop-2-enoxy)phosphanium)
PubChem CID88840640
Molecular FormulaC45H80FeO15P5+5
Molecular Weight1071.83 g/mol
Exact Mass1071.35
IUPAC Nameiron;pentakis(tris(prop-2-enoxy)phosphanium)
SMILESC=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.[Fe]
InChIInChI=1S/5C9H16O3P.Fe/c5*1-4-7-10-13(11-8-5-2)12-9-6-3;/h5*4-6,13H,1-3,7-9H2;/q5*+1;
InChIKeyPYJHHJIUUJBWHW-UHFFFAOYSA-N
XLogP12.76
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.83
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

tris(prop-1-ene);3-prop-2-enoxyprop-1-ene
CID 175414947
Potassium allyloxide
CID 87828396
CID 173009539
CID 173009539
azane;3-prop-2-enoxyprop-1-ene;hydrochloride
CID 173111955
isocyanic acid;3-prop-2-enoxyprop-1-ene
CID 88728289
CID 87625662
CID 87625662
sodium 3-oxidooxyprop-1-ene
CID 173219790
ethenamine;3-prop-2-enoxyprop-1-ene
CID 174942640
3-methanidyloxyprop-1-ene;rutherfordium
CID 162454034
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ene
CID 58112303
2-fluoro-3-prop-2-enoxybuta-1,3-diene
CID 12036164
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724

Frequently Asked Questions

What is the IUPAC name of iron;pentakis(tris(prop-2-enoxy)phosphanium)?
The IUPAC name of iron;pentakis(tris(prop-2-enoxy)phosphanium) (CID 88840640) is iron;pentakis(tris(prop-2-enoxy)phosphanium).
What is the SMILES notation for iron;pentakis(tris(prop-2-enoxy)phosphanium)?
The canonical SMILES for iron;pentakis(tris(prop-2-enoxy)phosphanium) is C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.C=CCO[PH+](OCC=C)OCC=C.[Fe].
What is the InChIKey of iron;pentakis(tris(prop-2-enoxy)phosphanium)?
The InChIKey is PYJHHJIUUJBWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/5C9H16O3P.Fe/c5*1-4-7-10-13(11-8-5-2)12-9-6-3;/h5*4-6,13H,1-3,7-9H2;/q5*+1;.
What are the key properties of iron;pentakis(tris(prop-2-enoxy)phosphanium)?
iron;pentakis(tris(prop-2-enoxy)phosphanium) has a molecular weight of 1071.83 g/mol, XLogP of 12.76, 45 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for iron;pentakis(tris(prop-2-enoxy)phosphanium) is sourced from PubChem (CID 88840640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).