4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate

C42H42F8IrN4P — CID 129316191

About 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate (PubChem CID 129316191) has the molecular formula C42H42F8IrN4P and a molecular weight of 978.00 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate
• PubChem CID: 129316191
• Molecular Formula: C42H42F8IrN4P
• Molecular Weight: 978.00 g/mol
• Exact Mass: 978.26
• IUPAC Name: 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate
• SMILES: CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1ccc(-c2[c-]cc(F)cc2)nc1.Cc1ccc(-c2[c-]cc(F)cc2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3]
• InChI: InChI=1S/C18H24N2.2C12H9FN.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;1-7(2,3,4,5)6;/h7-12H,1-6H3;2*2-3,5-8H,1H3;;/q;3*-1;+3
• InChIKey: SNWREQGMGVVZPS-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.00
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate?

The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate (CID 129316191) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate.

What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate?

The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1ccc(-c2[c-]cc(F)cc2)nc1.Cc1ccc(-c2[c-]cc(F)cc2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3].

What is the InChIKey of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate?

The InChIKey is SNWREQGMGVVZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.2C12H9FN.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;1-7(2,3,4,5)6;/h7-12H,1-6H3;2*2-3,5-8H,1H3;;/q;3*-1;+3.

What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate?

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate has a molecular weight of 978.00 g/mol, XLogP of 14.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate is sourced from PubChem (CID 129316191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).