tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)

C48H42N4O4P2Ru2 — CID 134881992

IUPACtetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)
SMILESCC#N.CC#N.CC#N.CC#N.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.4C2H3N.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;4*1-2-3;4*1-2;;/h2*1-15H;4*1H3;;;;;;
InChIKeyJGOXLUQCCXWGSA-UHFFFAOYSA-N
MW1002.98 g/mol
LogP8.85
Rot. Bonds6

About tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)

tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane) (PubChem CID 134881992) has the molecular formula C48H42N4O4P2Ru2 and a molecular weight of 1002.98 g/mol. Its IUPAC name is tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane).

Molecular Properties

Compound Nametetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)
PubChem CID134881992
Molecular FormulaC48H42N4O4P2Ru2
Molecular Weight1002.98 g/mol
Exact Mass1004.08
IUPAC Nametetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)
SMILESCC#N.CC#N.CC#N.CC#N.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ru].[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.4C2H3N.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;4*1-2-3;4*1-2;;/h2*1-15H;4*1H3;;;;;;
InChIKeyJGOXLUQCCXWGSA-UHFFFAOYSA-N
XLogP8.85
TPSA174.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.98
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)?
The IUPAC name of tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane) (CID 134881992) is tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane).
What is the SMILES notation for tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)?
The canonical SMILES for tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane) is CC#N.CC#N.CC#N.CC#N.[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 tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)?
The InChIKey is JGOXLUQCCXWGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.4C2H3N.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;4*1-2-3;4*1-2;;/h2*1-15H;4*1H3;;;;;;.
What are the key properties of tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane)?
tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane) has a molecular weight of 1002.98 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);carbon monoxide;ruthenium;bis(triphenylphosphane) is sourced from PubChem (CID 134881992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).