bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C36H28F3N7O8Ru+ — CID 157153345

About bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 157153345) has the molecular formula C36H28F3N7O8Ru+ and a molecular weight of 844.73 g/mol. Its IUPAC name is bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 157153345
• Molecular Formula: C36H28F3N7O8Ru+
• Molecular Weight: 844.73 g/mol
• Exact Mass: 845.10
• IUPAC Name: bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: C[CH+]C.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C=O.O=C=O.[Ru+].c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C12H8N2O4.C10H8N2.C9H5F3N3.C3H7.2CO2.Ru/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-3-2;2*2-1-3;/h1-6H,(H,15,16)(H,17,18);1-8H;1-5H;3H,1-2H3;;;/q;;-1;+1;;;+1
• InChIKey: ALNAXPRNLFARHI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 234.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 157153345) is bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is C[CH+]C.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C=O.O=C=O.[Ru+].c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is ALNAXPRNLFARHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4.C10H8N2.C9H5F3N3.C3H7.2CO2.Ru/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;1-3-7-11-9(5-1)10-6-2-4-8-12-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-3-2;2*2-1-3;/h1-6H,(H,15,16)(H,17,18);1-8H;1-5H;3H,1-2H3;;;/q;;-1;+1;;;+1.

What are the key properties of bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 844.73 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;propane;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 157153345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).