tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)

C66H59BClN3P2Ru — CID 11982978

IUPACtris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)
SMILESCC#N.CC#N.CC#N.Cl[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C18H15P.3C2H3N.ClH.Ru/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-2-3;;/h1-20H;2*1-15H;3*1H3;1H;/q-1;;;;;;;+2/p-1
InChIKeyYICRLZLHNLSPRU-UHFFFAOYSA-M
MW1103.50 g/mol
LogP12.23
Rot. Bonds10

About tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)

tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane) (PubChem CID 11982978) has the molecular formula C66H59BClN3P2Ru and a molecular weight of 1103.50 g/mol. Its IUPAC name is tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane).

Molecular Properties

Compound Nametris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)
PubChem CID11982978
Molecular FormulaC66H59BClN3P2Ru
Molecular Weight1103.50 g/mol
Exact Mass1103.30
IUPAC Nametris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)
SMILESCC#N.CC#N.CC#N.Cl[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C18H15P.3C2H3N.ClH.Ru/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-2-3;;/h1-20H;2*1-15H;3*1H3;1H;/q-1;;;;;;;+2/p-1
InChIKeyYICRLZLHNLSPRU-UHFFFAOYSA-M
XLogP12.23
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.50
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)?
The IUPAC name of tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane) (CID 11982978) is tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane).
What is the SMILES notation for tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)?
The canonical SMILES for tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane) is CC#N.CC#N.CC#N.Cl[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)?
The InChIKey is YICRLZLHNLSPRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20B.2C18H15P.3C2H3N.ClH.Ru/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-2-3;;/h1-20H;2*1-15H;3*1H3;1H;/q-1;;;;;;;+2/p-1.
What are the key properties of tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane)?
tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane) has a molecular weight of 1103.50 g/mol, XLogP of 12.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);chlororuthenium(1+);tetraphenylboranuide;bis(triphenylphosphane) is sourced from PubChem (CID 11982978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).