propanoic acid;ruthenium;bis(tricyclohexylphosphane)

C39H72O2P2Ru — CID 10974652

IUPACpropanoic acid;ruthenium;bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CCC(=O)O.[Ru]
InChIInChI=1S/2C18H33P.C3H6O2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3(4)5;/h2*16-18H,1-15H2;2H2,1H3,(H,4,5);
InChIKeyZOQSCPDTNBUCQF-UHFFFAOYSA-N
MW736.02 g/mol
LogP13.41
Rot. Bonds7

About propanoic acid;ruthenium;bis(tricyclohexylphosphane)

propanoic acid;ruthenium;bis(tricyclohexylphosphane) (PubChem CID 10974652) has the molecular formula C39H72O2P2Ru and a molecular weight of 736.02 g/mol. Its IUPAC name is propanoic acid;ruthenium;bis(tricyclohexylphosphane).

Molecular Properties

Compound Namepropanoic acid;ruthenium;bis(tricyclohexylphosphane)
PubChem CID10974652
Molecular FormulaC39H72O2P2Ru
Molecular Weight736.02 g/mol
Exact Mass736.41
IUPAC Namepropanoic acid;ruthenium;bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CCC(=O)O.[Ru]
InChIInChI=1S/2C18H33P.C3H6O2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3(4)5;/h2*16-18H,1-15H2;2H2,1H3,(H,4,5);
InChIKeyZOQSCPDTNBUCQF-UHFFFAOYSA-N
XLogP13.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.02
LogP ≤ 513.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanoic acid;ruthenium;bis(tricyclohexylphosphane)?
The IUPAC name of propanoic acid;ruthenium;bis(tricyclohexylphosphane) (CID 10974652) is propanoic acid;ruthenium;bis(tricyclohexylphosphane).
What is the SMILES notation for propanoic acid;ruthenium;bis(tricyclohexylphosphane)?
The canonical SMILES for propanoic acid;ruthenium;bis(tricyclohexylphosphane) is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CCC(=O)O.[Ru].
What is the InChIKey of propanoic acid;ruthenium;bis(tricyclohexylphosphane)?
The InChIKey is ZOQSCPDTNBUCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H33P.C3H6O2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3(4)5;/h2*16-18H,1-15H2;2H2,1H3,(H,4,5);.
What are the key properties of propanoic acid;ruthenium;bis(tricyclohexylphosphane)?
propanoic acid;ruthenium;bis(tricyclohexylphosphane) has a molecular weight of 736.02 g/mol, XLogP of 13.41, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;ruthenium;bis(tricyclohexylphosphane) is sourced from PubChem (CID 10974652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).