carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride

C50H42ClNO3P2Ru — CID 139183207

IUPACcarbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride
SMILESCc1ccccc1.O=C([O-])c1ccccn1.[C-]#[O+].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C7H8.C6H5NO2.CO.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;8-6(9)5-3-1-2-4-7-5;1-2;;/h2*1-15H;2-6H,1H3;1-4H,(H,8,9);;1H;/q;;;;;;+2/p-2
InChIKeyVHZMBKWVWFTARN-UHFFFAOYSA-L
MW903.36 g/mol
LogP5.29
Rot. Bonds7

About carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride

carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride (PubChem CID 139183207) has the molecular formula C50H42ClNO3P2Ru and a molecular weight of 903.36 g/mol. Its IUPAC name is carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride.

Molecular Properties

Compound Namecarbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride
PubChem CID139183207
Molecular FormulaC50H42ClNO3P2Ru
Molecular Weight903.36 g/mol
Exact Mass903.14
IUPAC Namecarbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride
SMILESCc1ccccc1.O=C([O-])c1ccccn1.[C-]#[O+].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C7H8.C6H5NO2.CO.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;8-6(9)5-3-1-2-4-7-5;1-2;;/h2*1-15H;2-6H,1H3;1-4H,(H,8,9);;1H;/q;;;;;;+2/p-2
InChIKeyVHZMBKWVWFTARN-UHFFFAOYSA-L
XLogP5.29
TPSA72.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride?
The IUPAC name of carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride (CID 139183207) is carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride.
What is the SMILES notation for carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride?
The canonical SMILES for carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride is Cc1ccccc1.O=C([O-])c1ccccn1.[C-]#[O+].[Cl-].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride?
The InChIKey is VHZMBKWVWFTARN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15P.C7H8.C6H5NO2.CO.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;8-6(9)5-3-1-2-4-7-5;1-2;;/h2*1-15H;2-6H,1H3;1-4H,(H,8,9);;1H;/q;;;;;;+2/p-2.
What are the key properties of carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride?
carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride has a molecular weight of 903.36 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;pyridine-2-carboxylate;ruthenium(2+);toluene;bis(triphenylphosphane);chloride is sourced from PubChem (CID 139183207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).