iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid

C26H15F6IrN7O2-2 — CID 58620971

About iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid

iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid (PubChem CID 58620971) has the molecular formula C26H15F6IrN7O2-2 and a molecular weight of 763.66 g/mol. Its IUPAC name is iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
• PubChem CID: 58620971
• Molecular Formula: C26H15F6IrN7O2-2
• Molecular Weight: 763.66 g/mol
• Exact Mass: 764.08
• IUPAC Name: iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid
• SMILES: CC(c1ccc(C(=O)O)nc1)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[Ir]
• InChI: InChI=1S/C26H16F6N7O2.Ir/c1-24(14-8-9-16(23(40)41)33-13-14,18-5-2-4-15(34-18)17-12-21(37-36-17)26(30,31)32)19-6-3-7-22(35-19)39-11-10-20(38-39)25(27,28)29;/h2-10,12-13H,1H3,(H2,34,36,37,40,41);/q-1;/p-1
• InChIKey: BVHJYCPODMTOOJ-UHFFFAOYSA-M
• XLogP: 4.96
• TPSA: 120.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?

The IUPAC name of iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid (CID 58620971) is iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?

The canonical SMILES for iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid is CC(c1ccc(C(=O)O)nc1)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.[Ir].

What is the InChIKey of iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?

The InChIKey is BVHJYCPODMTOOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H16F6N7O2.Ir/c1-24(14-8-9-16(23(40)41)33-13-14,18-5-2-4-15(34-18)17-12-21(37-36-17)26(30,31)32)19-6-3-7-22(35-19)39-11-10-20(38-39)25(27,28)29;/h2-10,12-13H,1H3,(H2,34,36,37,40,41);/q-1;/p-1.

What are the key properties of iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid?

iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid has a molecular weight of 763.66 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-[1-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-1-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]ethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58620971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).