5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium

C54H51FIrN4O-2 — CID 164826118

About 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium

5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium (PubChem CID 164826118) has the molecular formula C54H51FIrN4O-2 and a molecular weight of 989.28 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium
• PubChem CID: 164826118
• Molecular Formula: C54H51FIrN4O-2
• Molecular Weight: 989.28 g/mol
• Exact Mass: 989.41
• IUPAC Name: 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)oc2c(-c4nc5nccc(C)c5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)cc1.[Ir]
• InChI: InChI=1S/C38H34N3O.C16H17FN.Ir/c1-22(2)28-9-7-10-29(23(3)4)35(28)41-34-25(6)19-20-39-37(34)40-38(41)32-12-8-11-31-30-18-17-27(21-33(30)42-36(31)32)26-15-13-24(5)14-16-26;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h7-11,13-23H,1-6H3;5-6,8-10H,1-4H3;/q2*-1;/i5D3;1D3
• InChIKey: ZZHPKITWPMIIBA-CRFOFUJUSA-N
• XLogP: 14.61
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.28
LogP ≤ 5	14.61
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-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium?

The IUPAC name of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium (CID 164826118) is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium.

What is the SMILES notation for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium?

The canonical SMILES for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)oc2c(-c4nc5nccc(C)c5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc23)cc1.[Ir].

What is the InChIKey of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium?

The InChIKey is ZZHPKITWPMIIBA-CRFOFUJUSA-N. The full InChI is InChI=1S/C38H34N3O.C16H17FN.Ir/c1-22(2)28-9-7-10-29(23(3)4)35(28)41-34-25(6)19-20-39-37(34)40-38(41)32-12-8-11-31-30-18-17-27(21-33(30)42-36(31)32)26-15-13-24(5)14-16-26;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h7-11,13-23H,1-6H3;5-6,8-10H,1-4H3;/q2*-1;/i5D3;1D3;.

What are the key properties of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium?

5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium has a molecular weight of 989.28 g/mol, XLogP of 14.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium is sourced from PubChem (CID 164826118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).