4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C46H48IrN2SSi-2 — CID 166577734

About 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166577734) has the molecular formula C46H48IrN2SSi-2 and a molecular weight of 881.27 g/mol. Its IUPAC name is 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166577734
• Molecular Formula: C46H48IrN2SSi-2
• Molecular Weight: 881.27 g/mol
• Exact Mass: 881.29
• IUPAC Name: 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)(C)c1ccnc(-c2[c-]cc3sc4cccc(-c5ccccc5)c4c3c2)c1.[Ir]
• InChI: InChI=1S/C27H22NS.C19H26NSi.Ir/c1-27(2,3)20-14-15-28-23(17-20)19-12-13-24-22(16-19)26-21(10-7-11-25(26)29-24)18-8-5-4-6-9-18;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h4-11,13-17H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1
• InChIKey: XVASUTAWILWEHB-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.27
LogP ≤ 5	12.56
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-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166577734) is 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)(C)c1ccnc(-c2[c-]cc3sc4cccc(-c5ccccc5)c4c3c2)c1.[Ir].

What is the InChIKey of 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is XVASUTAWILWEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NS.C19H26NSi.Ir/c1-27(2,3)20-14-15-28-23(17-20)19-12-13-24-22(16-19)26-21(10-7-11-25(26)29-24)18-8-5-4-6-9-18;1-19(2,3)13-16-12-17(15-10-8-7-9-11-15)20-14-18(16)21(4,5)6;/h4-11,13-17H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1;.

What are the key properties of 4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 881.27 g/mol, XLogP of 12.56, 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-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166577734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).