iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane

C34H32IrN2SSi-2 — CID 155608304

About iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane

iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane (PubChem CID 155608304) has the molecular formula C34H32IrN2SSi-2 and a molecular weight of 721.01 g/mol. Its IUPAC name is iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane.

Molecular Properties

• Compound Name: iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane
• PubChem CID: 155608304
• Molecular Formula: C34H32IrN2SSi-2
• Molecular Weight: 721.01 g/mol
• Exact Mass: 721.17
• IUPAC Name: iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane
• SMILES: CC(C)c1ccnc(-c2[c-]cccc2)c1.C[Si](C)(C)c1c[c-]c(-c2ccccn2)c2sc3ccccc3c12.[Ir]
• InChI: InChI=1S/C20H18NSSi.C14H14N.Ir/c1-23(2,3)18-12-11-14(16-9-6-7-13-21-16)20-19(18)15-8-4-5-10-17(15)22-20;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h4-10,12-13H,1-3H3;3-6,8-11H,1-2H3;/q2*-1
• InChIKey: UMHHUQCLIKNEQB-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.01
LogP ≤ 5	9.13
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;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane?

The IUPAC name of iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane (CID 155608304) is iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane.

What is the SMILES notation for iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane?

The canonical SMILES for iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane is CC(C)c1ccnc(-c2[c-]cccc2)c1.C[Si](C)(C)c1c[c-]c(-c2ccccn2)c2sc3ccccc3c12.[Ir].

What is the InChIKey of iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane?

The InChIKey is UMHHUQCLIKNEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NSSi.C14H14N.Ir/c1-23(2,3)18-12-11-14(16-9-6-7-13-21-16)20-19(18)15-8-4-5-10-17(15)22-20;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;/h4-10,12-13H,1-3H3;3-6,8-11H,1-2H3;/q2*-1;.

What are the key properties of iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane?

iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane has a molecular weight of 721.01 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane is sourced from PubChem (CID 155608304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).