chlororuthenium(1+);tris(triphenylphosphane);acetate

C56H48ClO2P3Ru — CID 138114915

IUPACchlororuthenium(1+);tris(triphenylphosphane);acetate
SMILESCC(=O)[O-].Cl[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15P.C2H4O2.ClH.Ru/c3*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;;/h3*1-15H;1H3,(H,3,4);1H;/q;;;;;+2/p-2
InChIKeyCBECNVOKQNQZIN-UHFFFAOYSA-L
MW982.44 g/mol
LogP9.78
Rot. Bonds9

About chlororuthenium(1+);tris(triphenylphosphane);acetate

chlororuthenium(1+);tris(triphenylphosphane);acetate (PubChem CID 138114915) has the molecular formula C56H48ClO2P3Ru and a molecular weight of 982.44 g/mol. Its IUPAC name is chlororuthenium(1+);tris(triphenylphosphane);acetate.

Molecular Properties

Compound Namechlororuthenium(1+);tris(triphenylphosphane);acetate
PubChem CID138114915
Molecular FormulaC56H48ClO2P3Ru
Molecular Weight982.44 g/mol
Exact Mass982.16
IUPAC Namechlororuthenium(1+);tris(triphenylphosphane);acetate
SMILESCC(=O)[O-].Cl[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C18H15P.C2H4O2.ClH.Ru/c3*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;;/h3*1-15H;1H3,(H,3,4);1H;/q;;;;;+2/p-2
InChIKeyCBECNVOKQNQZIN-UHFFFAOYSA-L
XLogP9.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.44
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlororuthenium(1+);tris(triphenylphosphane);acetate?
The IUPAC name of chlororuthenium(1+);tris(triphenylphosphane);acetate (CID 138114915) is chlororuthenium(1+);tris(triphenylphosphane);acetate.
What is the SMILES notation for chlororuthenium(1+);tris(triphenylphosphane);acetate?
The canonical SMILES for chlororuthenium(1+);tris(triphenylphosphane);acetate is CC(=O)[O-].Cl[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of chlororuthenium(1+);tris(triphenylphosphane);acetate?
The InChIKey is CBECNVOKQNQZIN-UHFFFAOYSA-L. The full InChI is InChI=1S/3C18H15P.C2H4O2.ClH.Ru/c3*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;;/h3*1-15H;1H3,(H,3,4);1H;/q;;;;;+2/p-2.
What are the key properties of chlororuthenium(1+);tris(triphenylphosphane);acetate?
chlororuthenium(1+);tris(triphenylphosphane);acetate has a molecular weight of 982.44 g/mol, XLogP of 9.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(1+);tris(triphenylphosphane);acetate is sourced from PubChem (CID 138114915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).