6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate

C24H20F6N4O4PRu — CID 138455539

IUPAC6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate
SMILESCc1ccncc1.Cc1ccncc1.F[P-](F)(F)(F)(F)F.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Ru+3]
InChIInChI=1S/C12H8N2O4.2C6H7N.F6P.Ru/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-6-2-4-7-5-3-6;1-7(2,3,4,5)6;/h1-6H,(H,15,16)(H,17,18);2*2-5H,1H3;;/q;;;-1;+3/p-2
InChIKeyZASMBUFCLCEGRO-UHFFFAOYSA-L
MW674.48 g/mol
LogP5.03
Rot. Bonds3

About 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate

6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate (PubChem CID 138455539) has the molecular formula C24H20F6N4O4PRu and a molecular weight of 674.48 g/mol. Its IUPAC name is 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate.

Molecular Properties

Compound Name6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate
PubChem CID138455539
Molecular FormulaC24H20F6N4O4PRu
Molecular Weight674.48 g/mol
Exact Mass675.02
IUPAC Name6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate
SMILESCc1ccncc1.Cc1ccncc1.F[P-](F)(F)(F)(F)F.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Ru+3]
InChIInChI=1S/C12H8N2O4.2C6H7N.F6P.Ru/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-6-2-4-7-5-3-6;1-7(2,3,4,5)6;/h1-6H,(H,15,16)(H,17,18);2*2-5H,1H3;;/q;;;-1;+3/p-2
InChIKeyZASMBUFCLCEGRO-UHFFFAOYSA-L
XLogP5.03
TPSA131.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate?
The IUPAC name of 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate (CID 138455539) is 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate.
What is the SMILES notation for 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate?
The canonical SMILES for 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate is Cc1ccncc1.Cc1ccncc1.F[P-](F)(F)(F)(F)F.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Ru+3].
What is the InChIKey of 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate?
The InChIKey is ZASMBUFCLCEGRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2O4.2C6H7N.F6P.Ru/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-6-2-4-7-5-3-6;1-7(2,3,4,5)6;/h1-6H,(H,15,16)(H,17,18);2*2-5H,1H3;;/q;;;-1;+3/p-2.
What are the key properties of 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate?
6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate has a molecular weight of 674.48 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(3+);hexafluorophosphate is sourced from PubChem (CID 138455539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).