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

C38H32IrN2SSi-2 — CID 171435956

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

iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 171435956) has the molecular formula C38H32IrN2SSi-2 and a molecular weight of 772.08 g/mol. Its IUPAC name is iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 171435956
• Molecular Formula: C38H32IrN2SSi-2
• Molecular Weight: 772.08 g/mol
• Exact Mass: 772.19
• IUPAC Name: iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.[Ir]
• InChI: InChI=1S/C24H16NS.C14H16NSi.Ir/c1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-8,10-15H,1H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3
• InChIKey: XHOQAMOULZMNIB-GXXYEPOPSA-N
• XLogP: 9.98
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.08
LogP ≤ 5	9.98
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-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 171435956) is iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1.[Ir].

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

The InChIKey is XHOQAMOULZMNIB-GXXYEPOPSA-N. The full InChI is InChI=1S/C24H16NS.C14H16NSi.Ir/c1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-8,10-15H,1H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;.

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

iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 772.08 g/mol, XLogP of 9.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 171435956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).