4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C43H42IrN2OSi-2 — CID 162707564

About 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 162707564) has the molecular formula C43H42IrN2OSi-2 and a molecular weight of 823.12 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 162707564
• Molecular Formula: C43H42IrN2OSi-2
• Molecular Weight: 823.12 g/mol
• Exact Mass: 823.27
• IUPAC Name: 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(c1ccccc1)c1ccc2c(c1)oc1c(-c3cc(C(C)(C)C)ccn3)[c-]ccc12.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C29H26NO.C14H16NSi.Ir/c1-19(20-9-6-5-7-10-20)21-13-14-23-24-11-8-12-25(28(24)31-27(23)17-21)26-18-22(15-16-30-26)29(2,3)4;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: CQNVXVZVAUWKGG-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.12
LogP ≤ 5	10.99
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-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 162707564) is 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(c1ccccc1)c1ccc2c(c1)oc1c(-c3cc(C(C)(C)C)ccn3)[c-]ccc12.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is CQNVXVZVAUWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NO.C14H16NSi.Ir/c1-19(20-9-6-5-7-10-20)21-13-14-23-24-11-8-12-25(28(24)31-27(23)17-21)26-18-22(15-16-30-26)29(2,3)4;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 823.12 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 162707564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).