4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron

C17H22FeO5Si2 — CID 134899446

IUPAC4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron
SMILESC[Si](C)(C)C1=C2CCC(=O)C2=C([Si](C)(C)C)C1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H22O2Si2.3CO.Fe/c1-17(2,3)13-9-7-8-10(15)11(9)14(12(13)16)18(4,5)6;3*1-2;/h7-8H2,1-6H3;;;;
InChIKeyWMIFESNFVNDSJY-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.16
Rot. Bonds2

About 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron

4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron (PubChem CID 134899446) has the molecular formula C17H22FeO5Si2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron.

Molecular Properties

Compound Name4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron
PubChem CID134899446
Molecular FormulaC17H22FeO5Si2
Molecular Weight418.38 g/mol
Exact Mass418.04
IUPAC Name4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron
SMILESC[Si](C)(C)C1=C2CCC(=O)C2=C([Si](C)(C)C)C1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H22O2Si2.3CO.Fe/c1-17(2,3)13-9-7-8-10(15)11(9)14(12(13)16)18(4,5)6;3*1-2;/h7-8H2,1-6H3;;;;
InChIKeyWMIFESNFVNDSJY-UHFFFAOYSA-N
XLogP3.16
TPSA93.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron?
The IUPAC name of 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron (CID 134899446) is 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron.
What is the SMILES notation for 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron?
The canonical SMILES for 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron is C[Si](C)(C)C1=C2CCC(=O)C2=C([Si](C)(C)C)C1=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron?
The InChIKey is WMIFESNFVNDSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2Si2.3CO.Fe/c1-17(2,3)13-9-7-8-10(15)11(9)14(12(13)16)18(4,5)6;3*1-2;/h7-8H2,1-6H3;;;;.
What are the key properties of 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron?
4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron has a molecular weight of 418.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron is sourced from PubChem (CID 134899446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).