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

C46H48IrN2SSi-2 — CID 166577742

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

iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166577742) has the molecular formula C46H48IrN2SSi-2 and a molecular weight of 881.27 g/mol. Its IUPAC name is iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 166577742
• Molecular Formula: C46H48IrN2SSi-2
• Molecular Weight: 881.27 g/mol
• Exact Mass: 881.29
• IUPAC Name: iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.[Ir]
• InChI: InChI=1S/C28H24NS.C18H24NSi.Ir/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-12,14-19H,3-4H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: KAMHZLQXFCXHFL-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.27
LogP ≤ 5	12.78
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 iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166577742) is iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

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

The canonical SMILES for iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCC(CC)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.[Ir].

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

The InChIKey is KAMHZLQXFCXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NS.C18H24NSi.Ir/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-12,14-19H,3-4H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

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

iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 881.27 g/mol, XLogP of 12.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166577742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).