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-d]pyridazine;iridium

C45H42FIrN5O-2 — CID 164826835

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-d]pyridazine;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-d]pyridazine;iridium (PubChem CID 164826835) has the molecular formula C45H42FIrN5O-2 and a molecular weight of 883.10 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-d]pyridazine;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-d]pyridazine;iridium
• PubChem CID: 164826835
• Molecular Formula: C45H42FIrN5O-2
• Molecular Weight: 883.10 g/mol
• Exact Mass: 883.32
• 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-d]pyridazine;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cnncc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir]
• InChI: InChI=1S/C29H25N4O.C16H17FN.Ir/c1-17(2)19-10-7-11-20(18(3)4)27(19)33-25-16-31-30-15-24(25)32-29(33)23-13-8-12-22-21-9-5-6-14-26(21)34-28(22)23;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h5-12,14-18H,1-4H3;5-6,8-10H,1-4H3;/q2*-1;/i;1D3
• InChIKey: WHFMNXQZVMTZSL-ICMJTWPQSA-N
• XLogP: 11.72
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.10
LogP ≤ 5	11.72
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-d]pyridazine;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-d]pyridazine;iridium (CID 164826835) 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-d]pyridazine;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-d]pyridazine;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-d]pyridazine;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2cnncc21.[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-d]pyridazine;iridium?

The InChIKey is WHFMNXQZVMTZSL-ICMJTWPQSA-N. The full InChI is InChI=1S/C29H25N4O.C16H17FN.Ir/c1-17(2)19-10-7-11-20(18(3)4)27(19)33-25-16-31-30-15-24(25)32-29(33)23-13-8-12-22-21-9-5-6-14-26(21)34-28(22)23;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h5-12,14-18H,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-d]pyridazine;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-d]pyridazine;iridium has a molecular weight of 883.10 g/mol, XLogP of 11.72, 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-d]pyridazine;iridium is sourced from PubChem (CID 164826835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).