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

C49H44FIrN5O-2 — CID 164827208

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

5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium (PubChem CID 164827208) has the molecular formula C49H44FIrN5O-2 and a molecular weight of 933.16 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium
• PubChem CID: 164827208
• Molecular Formula: C49H44FIrN5O-2
• Molecular Weight: 933.16 g/mol
• Exact Mass: 933.34
• IUPAC Name: 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir]
• InChI: InChI=1S/C33H27N4O.C16H17FN.Ir/c1-19(2)21-13-9-14-22(20(3)4)30(21)37-32(34-29-25-12-5-7-17-27(25)35-36-33(29)37)26-16-10-15-24-23-11-6-8-18-28(23)38-31(24)26;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h5-15,17-20H,1-4H3;5-6,8-10H,1-4H3;/q2*-1;/i;1D3
• InChIKey: NJAZSGNIAHFPRO-ICMJTWPQSA-N
• XLogP: 12.87
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.16
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium?

The IUPAC name of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium (CID 164827208) is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium.

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

The canonical SMILES for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2c3ccccc3nnc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir].

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

The InChIKey is NJAZSGNIAHFPRO-ICMJTWPQSA-N. The full InChI is InChI=1S/C33H27N4O.C16H17FN.Ir/c1-19(2)21-13-9-14-22(20(3)4)30(21)37-32(34-29-25-12-5-7-17-27(25)35-36-33(29)37)26-16-10-15-24-23-11-6-8-18-28(23)38-31(24)26;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h5-15,17-20H,1-4H3;5-6,8-10H,1-4H3;/q2*-1;/i;1D3;.

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

5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium has a molecular weight of 933.16 g/mol, XLogP of 12.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium is sourced from PubChem (CID 164827208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).