iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole

C23H12F6IrN4O-2 — CID 59346215

About iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole

iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole (PubChem CID 59346215) has the molecular formula C23H12F6IrN4O-2 and a molecular weight of 666.58 g/mol. Its IUPAC name is iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole
• PubChem CID: 59346215
• Molecular Formula: C23H12F6IrN4O-2
• Molecular Weight: 666.58 g/mol
• Exact Mass: 667.06
• IUPAC Name: iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole
• SMILES: FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1cc(-c2nc3ccccc3o2)[n-]n1.[Ir]
• InChI: InChI=1S/C12H7F3N.C11H5F3N3O.Ir/c13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-11(13,14)9-5-7(16-17-9)10-15-6-3-1-2-4-8(6)18-10;/h1-4,6-8H;1-5H;/q2*-1
• InChIKey: QXRJWQCQJCUECD-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 65.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
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;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole?

The IUPAC name of iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole (CID 59346215) is iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole.

What is the SMILES notation for iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole?

The canonical SMILES for iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole is FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1cc(-c2nc3ccccc3o2)[n-]n1.[Ir].

What is the InChIKey of iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole?

The InChIKey is QXRJWQCQJCUECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N.C11H5F3N3O.Ir/c13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;12-11(13,14)9-5-7(16-17-9)10-15-6-3-1-2-4-8(6)18-10;/h1-4,6-8H;1-5H;/q2*-1;.

What are the key properties of iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole?

iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole has a molecular weight of 666.58 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 59346215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).