iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C30H17F6IrN6 — CID 140880073

About iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 140880073) has the molecular formula C30H17F6IrN6 and a molecular weight of 767.71 g/mol. Its IUPAC name is iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• PubChem CID: 140880073
• Molecular Formula: C30H17F6IrN6
• Molecular Weight: 767.71 g/mol
• Exact Mass: 768.10
• IUPAC Name: iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• SMILES: FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)n[nH]1.[Ir+3]
• InChI: InChI=1S/C15H9F3N3.C15H8F3N3.Ir/c2*16-15(17,18)14-9-13(20-21-14)12-8-4-7-11(19-12)10-5-2-1-3-6-10;/h1-5,7-9H,(H,20,21);1-5,7-9H;/q-1;-2;+3
• InChIKey: NVANOEOUTXENMA-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 81.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.71
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 140880073) is iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

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

The canonical SMILES for iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(-c3[c-]cccc3)n2)n[nH]1.[Ir+3].

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

The InChIKey is NVANOEOUTXENMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N3.C15H8F3N3.Ir/c2*16-15(17,18)14-9-13(20-21-14)12-8-4-7-11(19-12)10-5-2-1-3-6-10;/h1-5,7-9H,(H,20,21);1-5,7-9H;/q-1;-2;+3.

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

iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 767.71 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-phenyl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-phenyl-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 140880073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).