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

C44H44IrN2OSi-2 — CID 162710292

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

4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 162710292) has the molecular formula C44H44IrN2OSi-2 and a molecular weight of 837.15 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 162710292
• Molecular Formula: C44H44IrN2OSi-2
• Molecular Weight: 837.15 g/mol
• Exact Mass: 837.29
• IUPAC Name: 4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc3oc4cc(C(C)(C)c5ccccc5)ccc4c3c2)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C30H28NO.C14H16NSi.Ir/c1-29(2,3)22-15-16-31-26(18-22)20-11-14-27-25(17-20)24-13-12-23(19-28(24)32-27)30(4,5)21-9-7-6-8-10-21;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-10,12-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: CKVNIXGKAWXAQO-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.15
LogP ≤ 5	11.16
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-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 162710292) is 4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)(C)c1ccnc(-c2[c-]cc3oc4cc(C(C)(C)c5ccccc5)ccc4c3c2)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

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

The InChIKey is CKVNIXGKAWXAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO.C14H16NSi.Ir/c1-29(2,3)22-15-16-31-26(18-22)20-11-14-27-25(17-20)24-13-12-23(19-28(24)32-27)30(4,5)21-9-7-6-8-10-21;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-10,12-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;.

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

4-tert-butyl-2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 837.15 g/mol, XLogP of 11.16, 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-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 162710292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).