4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C42H40IrN2SSi-2 — CID 166576018

About 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166576018) has the molecular formula C42H40IrN2SSi-2 and a molecular weight of 825.17 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166576018
• Molecular Formula: C42H40IrN2SSi-2
• Molecular Weight: 825.17 g/mol
• Exact Mass: 825.23
• IUPAC Name: 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C28H24NS.C14H16NSi.Ir/c1-28(2,3)18-19-14-15-29-25(16-19)24-11-7-10-23-22-13-12-21(17-26(22)30-27(23)24)20-8-5-4-6-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-10,12-17H,18H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: IAIMCPVBEZKDHI-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.17
LogP ≤ 5	11.26
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)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166576018) is 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is IAIMCPVBEZKDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NS.C14H16NSi.Ir/c1-28(2,3)18-19-14-15-29-25(16-19)24-11-7-10-23-22-13-12-21(17-26(22)30-27(23)24)20-8-5-4-6-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-10,12-17H,18H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 825.17 g/mol, XLogP of 11.26, 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)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166576018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).