2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate

C28H26N4O7Ru — CID 139192632

IUPAC2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate
SMILESCOC(=O)CCCCc1cc(C(=O)[O-])nc(C(=O)[O-])c1.O.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C13H15NO6.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-20-11(15)5-3-2-4-8-6-9(12(16)17)14-10(7-8)13(18)19;;/h1-11H;6-7H,2-5H2,1H3,(H,16,17)(H,18,19);1H2;/q;;;+2/p-2
InChIKeyRTBGHQJCRCSCLL-UHFFFAOYSA-L
MW631.61 g/mol
LogP1.07
Rot. Bonds9

About 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate

2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate (PubChem CID 139192632) has the molecular formula C28H26N4O7Ru and a molecular weight of 631.61 g/mol. Its IUPAC name is 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate.

Molecular Properties

Compound Name2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate
PubChem CID139192632
Molecular FormulaC28H26N4O7Ru
Molecular Weight631.61 g/mol
Exact Mass632.08
IUPAC Name2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate
SMILESCOC(=O)CCCCc1cc(C(=O)[O-])nc(C(=O)[O-])c1.O.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C13H15NO6.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-20-11(15)5-3-2-4-8-6-9(12(16)17)14-10(7-8)13(18)19;;/h1-11H;6-7H,2-5H2,1H3,(H,16,17)(H,18,19);1H2;/q;;;+2/p-2
InChIKeyRTBGHQJCRCSCLL-UHFFFAOYSA-L
XLogP1.07
TPSA189.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.61
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methanol;bis(6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 139140582
Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
Bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;propane;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 159788127
6-(6-Carboxylato-2-pyridinyl)pyridine-2-carboxylate;bis(4-methylpyridine);ruthenium(2+)
CID 56684304
Ru(II)(bda)(isoq)2
CID 56835789
Ru(II)(bda)(pic)2
CID 56835790
Ru(II)(bda)(isoq)2NH3
CID 138455537
Ru2-bda-N2
CID 138455538
[Ru(III)(bda)(pic)2][PF6]
CID 138455539

Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate?
The IUPAC name of 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate (CID 139192632) is 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate.
What is the SMILES notation for 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate?
The canonical SMILES for 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate is COC(=O)CCCCc1cc(C(=O)[O-])nc(C(=O)[O-])c1.O.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate?
The InChIKey is RTBGHQJCRCSCLL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11N3.C13H15NO6.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-20-11(15)5-3-2-4-8-6-9(12(16)17)14-10(7-8)13(18)19;;/h1-11H;6-7H,2-5H2,1H3,(H,16,17)(H,18,19);1H2;/q;;;+2/p-2.
What are the key properties of 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate?
2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate has a molecular weight of 631.61 g/mol, XLogP of 1.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-ylpyridine;4-(5-methoxy-5-oxopentyl)pyridine-2,6-dicarboxylate;ruthenium(2+);hydrate is sourced from PubChem (CID 139192632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).