5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C59H59FIrN4O-2 — CID 177070363

About 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 177070363) has the molecular formula C59H59FIrN4O-2 and a molecular weight of 1054.38 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 177070363
• Molecular Formula: C59H59FIrN4O-2
• Molecular Weight: 1054.38 g/mol
• Exact Mass: 1054.45
• IUPAC Name: 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccc5c(c4n3-c3c(C(C)C)cc(C)cc3C(C)C)C(C)(C)C(C)(C)c3ccccc3-5)[c-]ccc12.[Ir]
• InChI: InChI=1S/C44H44N3O.C15H15FN.Ir/c1-24(2)33-22-26(5)23-34(25(3)4)38(33)47-39-36(21-20-29-28-14-11-12-17-35(28)43(7,8)44(9,10)37(29)39)46-41(47)32-16-13-15-30-31-19-18-27(6)45-42(31)48-40(30)32;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h11-15,17-25H,1-10H3;4,6-10H,1-3H3;/q2*-1;/i6D3
• InChIKey: YOUBYNOBGRXHNJ-VVHHXEMYSA-N
• XLogP: 15.87
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.38
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 177070363) is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccc5c(c4n3-c3c(C(C)C)cc(C)cc3C(C)C)C(C)(C)C(C)(C)c3ccccc3-5)[c-]ccc12.[Ir].

What is the InChIKey of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is YOUBYNOBGRXHNJ-VVHHXEMYSA-N. The full InChI is InChI=1S/C44H44N3O.C15H15FN.Ir/c1-24(2)33-22-26(5)23-34(25(3)4)38(33)47-39-36(21-20-29-28-14-11-12-17-35(28)43(7,8)44(9,10)37(29)39)46-41(47)32-16-13-15-30-31-19-18-27(6)45-42(31)48-40(30)32;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h11-15,17-25H,1-10H3;4,6-10H,1-3H3;/q2*-1;/i6D3;;.

What are the key properties of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 1054.38 g/mol, XLogP of 15.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;8-[4,4,5,5-tetramethyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]naphtho[2,1-e]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 177070363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).