4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C46H47FIrN2OSi-2 — CID 171435893

About 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 171435893) has the molecular formula C46H47FIrN2OSi-2 and a molecular weight of 883.20 g/mol. Its IUPAC name is 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 171435893
• Molecular Formula: C46H47FIrN2OSi-2
• Molecular Weight: 883.20 g/mol
• Exact Mass: 883.31
• IUPAC Name: 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cccc(F)c4)ccc23)c1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C29H25FNO.C17H22NSi.Ir/c1-18(29(2,3)4)19-13-14-31-26(16-19)25-10-6-9-24-23-12-11-21(17-27(23)32-28(24)25)20-7-5-8-22(30)15-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-9,11-18H,1-4H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: LFBJABQQGYMOJP-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.20
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 171435893) is 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(c1ccnc(-c2[c-]ccc3c2oc2cc(-c4cccc(F)c4)ccc23)c1)C(C)(C)C.[Ir].

What is the InChIKey of 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is LFBJABQQGYMOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FNO.C17H22NSi.Ir/c1-18(29(2,3)4)19-13-14-31-26(16-19)25-10-6-9-24-23-12-11-21(17-27(23)32-28(24)25)20-7-5-8-22(30)15-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-9,11-18H,1-4H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 883.20 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 171435893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).