6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium

C47H45FIrN4O-2 — CID 164826875

About 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium

6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium (PubChem CID 164826875) has the molecular formula C47H45FIrN4O-2 and a molecular weight of 896.14 g/mol. Its IUPAC name is 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium.

Molecular Properties

• Compound Name: 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
• PubChem CID: 164826875
• Molecular Formula: C47H45FIrN4O-2
• Molecular Weight: 896.14 g/mol
• Exact Mass: 896.34
• IUPAC Name: 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cc(C(C)(C)C)cnc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)c(F)c1.[Ir]
• InChI: InChI=1S/C34H34N3O.C13H11FN.Ir/c1-20(2)23-13-10-14-24(21(3)4)30(23)37-32(36-28-18-22(34(5,6)7)19-35-33(28)37)27-16-11-15-26-25-12-8-9-17-29(25)38-31(26)27;1-9-3-5-11(12(14)7-9)13-6-4-10(2)8-15-13;/h8-15,17-21H,1-7H3;3-4,6-8H,1-2H3;/q2*-1;/i;1D3
• InChIKey: XQNVIEJERFRVAH-ICMJTWPQSA-N
• XLogP: 12.63
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.14
LogP ≤ 5	12.63
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 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?

The IUPAC name of 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium (CID 164826875) is 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium.

What is the SMILES notation for 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?

The canonical SMILES for 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cc(C(C)(C)C)cnc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)c(F)c1.[Ir].

What is the InChIKey of 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?

The InChIKey is XQNVIEJERFRVAH-ICMJTWPQSA-N. The full InChI is InChI=1S/C34H34N3O.C13H11FN.Ir/c1-20(2)23-13-10-14-24(21(3)4)30(23)37-32(36-28-18-22(34(5,6)7)19-35-33(28)37)27-16-11-15-26-25-12-8-9-17-29(25)38-31(26)27;1-9-3-5-11(12(14)7-9)13-6-4-10(2)8-15-13;/h8-15,17-21H,1-7H3;3-4,6-8H,1-2H3;/q2*-1;/i;1D3;.

What are the key properties of 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium?

6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium has a molecular weight of 896.14 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-methylpyridine;iridium is sourced from PubChem (CID 164826875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).