2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate

C36H34F12N6O4P2Ru — CID 139126465

About 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate

2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate (PubChem CID 139126465) has the molecular formula C36H34F12N6O4P2Ru and a molecular weight of 1005.70 g/mol. Its IUPAC name is 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate.

Molecular Properties

• Compound Name: 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate
• PubChem CID: 139126465
• Molecular Formula: C36H34F12N6O4P2Ru
• Molecular Weight: 1005.70 g/mol
• Exact Mass: 1006.10
• IUPAC Name: 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate
• SMILES: CC(C)=O.CCOC(=O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/C18H15N3O2.C15H11N3.C3H6O.2F6P.H2O.Ru/c1-2-23-18(22)13-11-16(14-7-3-5-9-19-14)21-17(12-13)15-8-4-6-10-20-15;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3(2)4;2*1-7(2,3,4,5)6;;/h3-12H,2H2,1H3;1-11H;1-2H3;;;1H2;/q;;;2*-1;;+2
• InChIKey: QRVYXDLPXNQZOT-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 152.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.70
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate?

The IUPAC name of 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate (CID 139126465) is 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate.

What is the SMILES notation for 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate?

The canonical SMILES for 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate is CC(C)=O.CCOC(=O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate?

The InChIKey is QRVYXDLPXNQZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C15H11N3.C3H6O.2F6P.H2O.Ru/c1-2-23-18(22)13-11-16(14-7-3-5-9-19-14)21-17(12-13)15-8-4-6-10-20-15;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3(2)4;2*1-7(2,3,4,5)6;;/h3-12H,2H2,1H3;1-11H;1-2H3;;;1H2;/q;;;2*-1;;+2.

What are the key properties of 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate?

2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate has a molecular weight of 1005.70 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate is sourced from PubChem (CID 139126465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).