5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

C55H49FIrN4O-2 — CID 176728708

About 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (PubChem CID 176728708) has the molecular formula C55H49FIrN4O-2 and a molecular weight of 997.26 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• PubChem CID: 176728708
• Molecular Formula: C55H49FIrN4O-2
• Molecular Weight: 997.26 g/mol
• Exact Mass: 997.38
• IUPAC Name: 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1c(C#N)ccc2c1oc1c(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)cc3C(C)(C)C)[c-]cc(C([2H])(C)C)c12.[Ir]
• InChI: InChI=1S/C40H34N3O.C15H15FN.Ir/c1-24(2)29-19-20-31(38-36(29)30-18-16-28(23-41)25(3)37(30)44-38)39-42-33-14-10-11-15-35(33)43(39)34-21-17-27(22-32(34)40(4,5)6)26-12-8-7-9-13-26;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-19,21-22,24H,1-6H3;4,6-10H,1-3H3;/q2*-1;/i3D3,24D
• InChIKey: LLBJCIYAFNJXTK-UJWPILPOSA-N
• XLogP: 14.64
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.26
LogP ≤ 5	14.64
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;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (CID 176728708) is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium.

What is the SMILES notation for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The canonical SMILES for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1c(C#N)ccc2c1oc1c(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)cc3C(C)(C)C)[c-]cc(C([2H])(C)C)c12.[Ir].

What is the InChIKey of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The InChIKey is LLBJCIYAFNJXTK-UJWPILPOSA-N. The full InChI is InChI=1S/C40H34N3O.C15H15FN.Ir/c1-24(2)29-19-20-31(38-36(29)30-18-16-28(23-41)25(3)37(30)44-38)39-42-33-14-10-11-15-35(33)43(39)34-21-17-27(22-32(34)40(4,5)6)26-12-8-7-9-13-26;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-19,21-22,24H,1-6H3;4,6-10H,1-3H3;/q2*-1;/i3D3,24D;;.

What are the key properties of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium has a molecular weight of 997.26 g/mol, XLogP of 14.64, 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;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is sourced from PubChem (CID 176728708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).