acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)

C44H38O8P2Ru2 — CID 11967474

IUPACacetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)
SMILESCC(=O)O.CC(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.2C2H4O2.4CO.2Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2(3)4;4*1-2;;/h2*1-15H;2*1H3,(H,3,4);;;;;;
InChIKeyCAMYHSWNSXIIPF-UHFFFAOYSA-N
MW958.87 g/mol
LogP6.92
Rot. Bonds6

About acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)

acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane) (PubChem CID 11967474) has the molecular formula C44H38O8P2Ru2 and a molecular weight of 958.87 g/mol. Its IUPAC name is acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane).

Molecular Properties

Compound Nameacetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)
PubChem CID11967474
Molecular FormulaC44H38O8P2Ru2
Molecular Weight958.87 g/mol
Exact Mass960.01
IUPAC Nameacetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)
SMILESCC(=O)O.CC(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.2C2H4O2.4CO.2Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2(3)4;4*1-2;;/h2*1-15H;2*1H3,(H,3,4);;;;;;
InChIKeyCAMYHSWNSXIIPF-UHFFFAOYSA-N
XLogP6.92
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.87
LogP ≤ 56.92
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)?
The IUPAC name of acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane) (CID 11967474) is acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane).
What is the SMILES notation for acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)?
The canonical SMILES for acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane) is CC(=O)O.CC(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)?
The InChIKey is CAMYHSWNSXIIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.2C2H4O2.4CO.2Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2(3)4;4*1-2;;/h2*1-15H;2*1H3,(H,3,4);;;;;;.
What are the key properties of acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane)?
acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane) has a molecular weight of 958.87 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbon monoxide;ruthenium;bis(triphenylphosphane) is sourced from PubChem (CID 11967474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).