4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium

C32H32F2IrN2-2 — CID 59439796

About 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium

4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 59439796) has the molecular formula C32H32F2IrN2-2 and a molecular weight of 674.84 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 59439796
• Molecular Formula: C32H32F2IrN2-2
• Molecular Weight: 674.84 g/mol
• Exact Mass: 675.22
• IUPAC Name: 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: C=Cc1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir]
• InChI: InChI=1S/C17H18N.C15H14F2N.Ir/c1-5-13-6-8-14(9-7-13)16-12-15(10-11-18-16)17(2,3)4;1-15(2,3)10-6-7-18-14(8-10)12-5-4-11(16)9-13(12)17;/h5-8,10-12H,1H2,2-4H3;4,6-9H,1-3H3;/q2*-1
• InChIKey: FXOZKMMTEFIVHC-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium (CID 59439796) is 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium is C=Cc1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].

What is the InChIKey of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is FXOZKMMTEFIVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N.C15H14F2N.Ir/c1-5-13-6-8-14(9-7-13)16-12-15(10-11-18-16)17(2,3)4;1-15(2,3)10-6-7-18-14(8-10)12-5-4-11(16)9-13(12)17;/h5-8,10-12H,1H2,2-4H3;4,6-9H,1-3H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium?

4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 674.84 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 59439796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).