5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

C66H64FIrN3O-2 — CID 170537726

About 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (PubChem CID 170537726) has the molecular formula C66H64FIrN3O-2 and a molecular weight of 1127.48 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
• PubChem CID: 170537726
• Molecular Formula: C66H64FIrN3O-2
• Molecular Weight: 1127.48 g/mol
• Exact Mass: 1127.47
• IUPAC Name: 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C1(c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc(-c7ccccc7)ccc56)nc5ccccc54)c(C(C)C)c3)cc2)CCC(C)(C)CC1.[Ir]
• InChI: InChI=1S/C51H49N2O.C15H15FN.Ir/c1-32(2)43-29-39(36-21-19-35(20-22-36)37-25-27-51(5,6)28-26-37)30-44(33(3)4)48(43)53-46-18-11-10-17-45(46)52-50(53)42-16-12-15-41-40-24-23-38(31-47(40)54-49(41)42)34-13-8-7-9-14-34;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-15,17-24,29-33,37H,25-28H2,1-6H3;4,6-10H,1-3H3;/q2*-1;/i37D
• InChIKey: RSLDDSLJWJJWDI-GOKXXVNTSA-N
• XLogP: 18.64
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.48
LogP ≤ 5	18.64
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 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (CID 170537726) is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

What is the SMILES notation for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The canonical SMILES for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C1(c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc(-c7ccccc7)ccc56)nc5ccccc54)c(C(C)C)c3)cc2)CCC(C)(C)CC1.[Ir].

What is the InChIKey of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

The InChIKey is RSLDDSLJWJJWDI-GOKXXVNTSA-N. The full InChI is InChI=1S/C51H49N2O.C15H15FN.Ir/c1-32(2)43-29-39(36-21-19-35(20-22-36)37-25-27-51(5,6)28-26-37)30-44(33(3)4)48(43)53-46-18-11-10-17-45(46)52-50(53)42-16-12-15-41-40-24-23-38(31-47(40)54-49(41)42)34-13-8-7-9-14-34;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-15,17-24,29-33,37H,25-28H2,1-6H3;4,6-10H,1-3H3;/q2*-1;/i37D;;.

What are the key properties of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium has a molecular weight of 1127.48 g/mol, XLogP of 18.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is sourced from PubChem (CID 170537726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).