N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate

C36H29F3N8O2RuSe — CID 140655796

About N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate

N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate (PubChem CID 140655796) has the molecular formula C36H29F3N8O2RuSe and a molecular weight of 842.71 g/mol. Its IUPAC name is N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate.

Molecular Properties

• Compound Name: N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate
• PubChem CID: 140655796
• Molecular Formula: C36H29F3N8O2RuSe
• Molecular Weight: 842.71 g/mol
• Exact Mass: 844.06
• IUPAC Name: N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate
• SMILES: CCN(CC)c1cccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=[Se].[Ru+2]
• InChI: InChI=1S/C19H18F3N4.C16H11N3O2.CNSe.Ru/c1-3-26(4-2)15-7-5-6-13(10-15)14-8-9-23-16(11-14)17-12-18(25-24-17)19(20,21)22;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h5-12H,3-4H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2
• InChIKey: LLPALEKAUNOYFB-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 141.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.71
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate?

The IUPAC name of N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate (CID 140655796) is N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate.

What is the SMILES notation for N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate?

The canonical SMILES for N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate is CCN(CC)c1cccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)c1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=[Se].[Ru+2].

What is the InChIKey of N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate?

The InChIKey is LLPALEKAUNOYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N4.C16H11N3O2.CNSe.Ru/c1-3-26(4-2)15-7-5-6-13(10-15)14-8-9-23-16(11-14)17-12-18(25-24-17)19(20,21)22;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h5-12H,3-4H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2.

What are the key properties of N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate?

N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate has a molecular weight of 842.71 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isoselenocyanate is sourced from PubChem (CID 140655796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).