carbon monoxide;cyclohexa-1,3-diene;ruthenium

C18H8O12Ru3 — CID 11621820

IUPACcarbon monoxide;cyclohexa-1,3-diene;ruthenium
SMILESC1=CCCC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].[Ru]
InChIInChI=1S/C6H8.12CO.3Ru/c1-2-4-6-5-3-1;12*1-2;;;/h1-4H,5-6H2;;;;;;;;;;;;;;;
InChIKeyGXYYJLHYPKQZQB-UHFFFAOYSA-N
MW719.46 g/mol
LogP1.43
Rot. Bonds

About carbon monoxide;cyclohexa-1,3-diene;ruthenium

carbon monoxide;cyclohexa-1,3-diene;ruthenium (PubChem CID 11621820) has the molecular formula C18H8O12Ru3 and a molecular weight of 719.46 g/mol. Its IUPAC name is carbon monoxide;cyclohexa-1,3-diene;ruthenium.

Molecular Properties

Compound Namecarbon monoxide;cyclohexa-1,3-diene;ruthenium
PubChem CID11621820
Molecular FormulaC18H8O12Ru3
Molecular Weight719.46 g/mol
Exact Mass721.71
IUPAC Namecarbon monoxide;cyclohexa-1,3-diene;ruthenium
SMILESC1=CCCC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].[Ru]
InChIInChI=1S/C6H8.12CO.3Ru/c1-2-4-6-5-3-1;12*1-2;;;/h1-4H,5-6H2;;;;;;;;;;;;;;;
InChIKeyGXYYJLHYPKQZQB-UHFFFAOYSA-N
XLogP1.43
TPSA238.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.46
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cyclohexa-1,3-diene;ruthenium?
The IUPAC name of carbon monoxide;cyclohexa-1,3-diene;ruthenium (CID 11621820) is carbon monoxide;cyclohexa-1,3-diene;ruthenium.
What is the SMILES notation for carbon monoxide;cyclohexa-1,3-diene;ruthenium?
The canonical SMILES for carbon monoxide;cyclohexa-1,3-diene;ruthenium is C1=CCCC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].[Ru].
What is the InChIKey of carbon monoxide;cyclohexa-1,3-diene;ruthenium?
The InChIKey is GXYYJLHYPKQZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8.12CO.3Ru/c1-2-4-6-5-3-1;12*1-2;;;/h1-4H,5-6H2;;;;;;;;;;;;;;;.
What are the key properties of carbon monoxide;cyclohexa-1,3-diene;ruthenium?
carbon monoxide;cyclohexa-1,3-diene;ruthenium has a molecular weight of 719.46 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cyclohexa-1,3-diene;ruthenium is sourced from PubChem (CID 11621820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).