4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C45H46IrN2OSi-2 — CID 166574064

About 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166574064) has the molecular formula C45H46IrN2OSi-2 and a molecular weight of 851.18 g/mol. Its IUPAC name is 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 166574064
• Molecular Formula: C45H46IrN2OSi-2
• Molecular Weight: 851.18 g/mol
• Exact Mass: 851.30
• IUPAC Name: 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C27H22NO.C18H24NSi.Ir/c1-27(2,3)19-15-16-28-23(17-19)21-12-7-13-22-25-20(18-9-5-4-6-10-18)11-8-14-24(25)29-26(21)22;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-11,13-17H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: IEZPVLRDLUJKEU-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.18
LogP ≤ 5	11.70
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-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166574064) is 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is IEZPVLRDLUJKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO.C18H24NSi.Ir/c1-27(2,3)19-15-16-28-23(17-19)21-12-7-13-22-25-20(18-9-5-4-6-10-18)11-8-14-24(25)29-26(21)22;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h4-11,13-17H,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 851.18 g/mol, XLogP of 11.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166574064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).