iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane

C35H34IrN2SSi-2 — CID 155608933

About iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane (PubChem CID 155608933) has the molecular formula C35H34IrN2SSi-2 and a molecular weight of 738.06 g/mol. Its IUPAC name is iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane.

Molecular Properties

• Compound Name: iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane
• PubChem CID: 155608933
• Molecular Formula: C35H34IrN2SSi-2
• Molecular Weight: 738.06 g/mol
• Exact Mass: 738.20
• IUPAC Name: iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane
• SMILES: CC(C)c1ccc(-c2[c-]cc([Si](C)(C)C)c3c2sc2ccccc23)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C23H24NSSi.C12H10N.Ir/c1-15(2)16-10-12-19(24-14-16)17-11-13-21(26(3,4)5)22-18-8-6-7-9-20(18)25-23(17)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-15H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: KHYXRHJSGVZCJK-ICMJTWPQSA-N
• XLogP: 9.44
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.06
LogP ≤ 5	9.44
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-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane?

The IUPAC name of iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane (CID 155608933) is iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane.

What is the SMILES notation for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane?

The canonical SMILES for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane is CC(C)c1ccc(-c2[c-]cc([Si](C)(C)C)c3c2sc2ccccc23)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane?

The InChIKey is KHYXRHJSGVZCJK-ICMJTWPQSA-N. The full InChI is InChI=1S/C23H24NSSi.C12H10N.Ir/c1-15(2)16-10-12-19(24-14-16)17-11-13-21(26(3,4)5)22-18-8-6-7-9-20(18)25-23(17)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-15H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane?

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane has a molecular weight of 738.06 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[4-(5-propan-2-yl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane is sourced from PubChem (CID 155608933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).