2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate

C27H21ClN6O8Ru — CID 139036884

IUPAC2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate
SMILESO.O=N[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc3ccccc3o2)nc1
InChIInChI=1S/C15H11N3.C12H8N2O.ClHO4.HNO2.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;2-1(3,4)5;2-1-3;;/h1-11H;1-8H;(H,2,3,4,5);(H,2,3);1H2;/q;;;;;+2/p-2
InChIKeyBSGKNARNXCZVTE-UHFFFAOYSA-L
MW694.02 g/mol
LogP0.76
Rot. Bonds3

About 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate

2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate (PubChem CID 139036884) has the molecular formula C27H21ClN6O8Ru and a molecular weight of 694.02 g/mol. Its IUPAC name is 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate.

Molecular Properties

Compound Name2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate
PubChem CID139036884
Molecular FormulaC27H21ClN6O8Ru
Molecular Weight694.02 g/mol
Exact Mass694.02
IUPAC Name2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate
SMILESO.O=N[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc3ccccc3o2)nc1
InChIInChI=1S/C15H11N3.C12H8N2O.ClHO4.HNO2.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;2-1(3,4)5;2-1-3;;/h1-11H;1-8H;(H,2,3,4,5);(H,2,3);1H2;/q;;;;;+2/p-2
InChIKeyBSGKNARNXCZVTE-UHFFFAOYSA-L
XLogP0.76
TPSA253.82 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.02
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate?
The IUPAC name of 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate (CID 139036884) is 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate.
What is the SMILES notation for 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate?
The canonical SMILES for 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate is O.O=N[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc3ccccc3o2)nc1.
What is the InChIKey of 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate?
The InChIKey is BSGKNARNXCZVTE-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11N3.C12H8N2O.ClHO4.HNO2.H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;2-1(3,4)5;2-1-3;;/h1-11H;1-8H;(H,2,3,4,5);(H,2,3);1H2;/q;;;;;+2/p-2.
What are the key properties of 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate?
2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate has a molecular weight of 694.02 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipyridin-2-ylpyridine;2-pyridin-2-yl-1,3-benzoxazole;ruthenium(2+);nitrite;perchlorate;hydrate is sourced from PubChem (CID 139036884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).