4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C43H42IrN2OSi-2 — CID 166576847

About 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166576847) has the molecular formula C43H42IrN2OSi-2 and a molecular weight of 823.12 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166576847
• Molecular Formula: C43H42IrN2OSi-2
• Molecular Weight: 823.12 g/mol
• Exact Mass: 823.27
• IUPAC Name: 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]cc3oc4cccc(-c5ccccc5)c4c3c2)cc1CC(C)(C)C.[Ir]
• InChI: InChI=1S/C29H26NO.C14H16NSi.Ir/c1-19-18-30-25(16-22(19)17-29(2,3)4)21-13-14-26-24(15-21)28-23(11-8-12-27(28)31-26)20-9-6-5-7-10-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-12,14-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: QXIIDYHGRVPDLP-UHFFFAOYSA-N
• XLogP: 11.10
• 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	11.10
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-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166576847) is 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]cc3oc4cccc(-c5ccccc5)c4c3c2)cc1CC(C)(C)C.[Ir].

What is the InChIKey of 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is QXIIDYHGRVPDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NO.C14H16NSi.Ir/c1-19-18-30-25(16-22(19)17-29(2,3)4)21-13-14-26-24(15-21)28-23(11-8-12-27(28)31-26)20-9-6-5-7-10-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-12,14-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 823.12 g/mol, XLogP of 11.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166576847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).