2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine

C40H38F2IrN5 — CID 160699435

About 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine

2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine (PubChem CID 160699435) has the molecular formula C40H38F2IrN5 and a molecular weight of 818.99 g/mol. Its IUPAC name is 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine.

Molecular Properties

• Compound Name: 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine
• PubChem CID: 160699435
• Molecular Formula: C40H38F2IrN5
• Molecular Weight: 818.99 g/mol
• Exact Mass: 819.27
• IUPAC Name: 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine
• SMILES: CC(C)Cc1ccnc(-c2[c-]c(-c3cc(C(C)(C)C)ccn3)c(F)cc2F)c1.Cc1c[c-]c(-c2cccc(-c3cc(C)n[n-]3)n2)cc1.[Ir+3]
• InChI: InChI=1S/C24H25F2N2.C16H13N3.Ir/c1-15(2)10-16-6-8-27-22(11-16)18-13-19(21(26)14-20(18)25)23-12-17(7-9-28-23)24(3,4)5;1-11-6-8-13(9-7-11)14-4-3-5-15(17-14)16-10-12(2)18-19-16;/h6-9,11-12,14-15H,10H2,1-5H3;3-8,10H,1-2H3;/q-1;-2;+3
• InChIKey: OWIRVFONYBVFPK-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 65.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.99
LogP ≤ 5	9.57
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 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine?

The IUPAC name of 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine (CID 160699435) is 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine.

What is the SMILES notation for 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine?

The canonical SMILES for 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine is CC(C)Cc1ccnc(-c2[c-]c(-c3cc(C(C)(C)C)ccn3)c(F)cc2F)c1.Cc1c[c-]c(-c2cccc(-c3cc(C)n[n-]3)n2)cc1.[Ir+3].

What is the InChIKey of 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine?

The InChIKey is OWIRVFONYBVFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N2.C16H13N3.Ir/c1-15(2)10-16-6-8-27-22(11-16)18-13-19(21(26)14-20(18)25)23-12-17(7-9-28-23)24(3,4)5;1-11-6-8-13(9-7-11)14-4-3-5-15(17-14)16-10-12(2)18-19-16;/h6-9,11-12,14-15H,10H2,1-5H3;3-8,10H,1-2H3;/q-1;-2;+3.

What are the key properties of 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine?

2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine has a molecular weight of 818.99 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-tert-butyl-2-pyridinyl)-2,4-difluorobenzene-6-id-1-yl]-4-(2-methylpropyl)pyridine;iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine is sourced from PubChem (CID 160699435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).