carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron

C15H24FeO9P2+2 — CID 6330003

IUPACcarbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron
SMILESCCC12CO[PH+](OC1)OC2.CCC12CO[PH+](OC1)OC2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/2C6H12O3P.3CO.Fe/c2*1-2-6-3-7-10(8-4-6)9-5-6;3*1-2;/h2*10H,2-5H2,1H3;;;;/q2*+1;;;;
InChIKeyKKNZPAYIYHNGRJ-UHFFFAOYSA-N
MW466.14 g/mol
LogP2.72
Rot. Bonds2

About carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron

carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron (PubChem CID 6330003) has the molecular formula C15H24FeO9P2+2 and a molecular weight of 466.14 g/mol. Its IUPAC name is carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron.

Molecular Properties

Compound Namecarbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron
PubChem CID6330003
Molecular FormulaC15H24FeO9P2+2
Molecular Weight466.14 g/mol
Exact Mass466.02
IUPAC Namecarbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron
SMILESCCC12CO[PH+](OC1)OC2.CCC12CO[PH+](OC1)OC2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/2C6H12O3P.3CO.Fe/c2*1-2-6-3-7-10(8-4-6)9-5-6;3*1-2;/h2*10H,2-5H2,1H3;;;;/q2*+1;;;;
InChIKeyKKNZPAYIYHNGRJ-UHFFFAOYSA-N
XLogP2.72
TPSA115.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron?
The IUPAC name of carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron (CID 6330003) is carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron.
What is the SMILES notation for carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron?
The canonical SMILES for carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron is CCC12CO[PH+](OC1)OC2.CCC12CO[PH+](OC1)OC2.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron?
The InChIKey is KKNZPAYIYHNGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O3P.3CO.Fe/c2*1-2-6-3-7-10(8-4-6)9-5-6;3*1-2;/h2*10H,2-5H2,1H3;;;;/q2*+1;;;;.
What are the key properties of carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron?
carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron has a molecular weight of 466.14 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;bis(4-ethyl-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane);iron is sourced from PubChem (CID 6330003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).