2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C44H44IrN2OSi-2 — CID 166575719

About 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166575719) has the molecular formula C44H44IrN2OSi-2 and a molecular weight of 837.15 g/mol. Its IUPAC name is 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166575719
• Molecular Formula: C44H44IrN2OSi-2
• Molecular Weight: 837.15 g/mol
• Exact Mass: 837.29
• IUPAC Name: 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C30H28NO.C14H16NSi.Ir/c1-19(2)21-15-16-31-27(17-21)26-8-6-7-25-24-14-11-22(18-28(24)32-29(25)26)20-9-12-23(13-10-20)30(3,4)5;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: XRIIIBRIJYNSFF-UHFFFAOYSA-N
• XLogP: 11.63
• 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	11.63
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 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166575719) is 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

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

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

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

2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 837.15 g/mol, XLogP of 11.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166575719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).