acetic acid;chlororuthenium;tris(triphenylphosphane)

C56H49ClO2P3Ru — CID 172641403

IUPACacetic acid;chlororuthenium;tris(triphenylphosphane)
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;;;;;+1/p-1
InChIKeyHYTWJXOYUHUABE-UHFFFAOYSA-M
MW983.45 g/mol
LogP11.11
Rot. Bonds9

About acetic acid;chlororuthenium;tris(triphenylphosphane)

acetic acid;chlororuthenium;tris(triphenylphosphane) (PubChem CID 172641403) has the molecular formula C56H49ClO2P3Ru and a molecular weight of 983.45 g/mol. Its IUPAC name is acetic acid;chlororuthenium;tris(triphenylphosphane).

Molecular Properties

Compound Nameacetic acid;chlororuthenium;tris(triphenylphosphane)
PubChem CID172641403
Molecular FormulaC56H49ClO2P3Ru
Molecular Weight983.45 g/mol
Exact Mass983.17
IUPAC Nameacetic acid;chlororuthenium;tris(triphenylphosphane)
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;;;;;+1/p-1
InChIKeyHYTWJXOYUHUABE-UHFFFAOYSA-M
XLogP11.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.45
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;chlororuthenium;tris(triphenylphosphane)?
The IUPAC name of acetic acid;chlororuthenium;tris(triphenylphosphane) (CID 172641403) is acetic acid;chlororuthenium;tris(triphenylphosphane).
What is the SMILES notation for acetic acid;chlororuthenium;tris(triphenylphosphane)?
The canonical SMILES for acetic acid;chlororuthenium;tris(triphenylphosphane) 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 acetic acid;chlororuthenium;tris(triphenylphosphane)?
The InChIKey is HYTWJXOYUHUABE-UHFFFAOYSA-M. 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;;;;;+1/p-1.
What are the key properties of acetic acid;chlororuthenium;tris(triphenylphosphane)?
acetic acid;chlororuthenium;tris(triphenylphosphane) has a molecular weight of 983.45 g/mol, XLogP of 11.11, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;chlororuthenium;tris(triphenylphosphane) is sourced from PubChem (CID 172641403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).