4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane

C48H44IrN2SSi-2 — CID 166578613

About 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane

4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane (PubChem CID 166578613) has the molecular formula C48H44IrN2SSi-2 and a molecular weight of 902.27 g/mol. Its IUPAC name is 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
• PubChem CID: 166578613
• Molecular Formula: C48H44IrN2SSi-2
• Molecular Weight: 902.27 g/mol
• Exact Mass: 902.27
• IUPAC Name: 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cc(-c3ccccc3)cc2)nc1.[2H]C(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C(C)C.[Ir]
• InChI: InChI=1S/C28H24NS.C20H20NSi.Ir/c1-18(2)19(3)21-14-15-29-26(16-21)25-11-7-10-24-23-13-12-22(17-27(23)30-28(24)25)20-8-5-4-6-9-20;1-22(2,3)19-13-14-20(21-15-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16;/h4-10,12-19H,1-3H3;4-11,13-15H,1-3H3;/q2*-1;/i19D
• InChIKey: BMGWTICHGAWXMC-XYBMBZJXSA-N
• XLogP: 13.10
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.27
LogP ≤ 5	13.10
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-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The IUPAC name of 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane (CID 166578613) is 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane.

What is the SMILES notation for 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The canonical SMILES for 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane is C[Si](C)(C)c1ccc(-c2[c-]cc(-c3ccccc3)cc2)nc1.[2H]C(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C(C)C.[Ir].

What is the InChIKey of 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The InChIKey is BMGWTICHGAWXMC-XYBMBZJXSA-N. The full InChI is InChI=1S/C28H24NS.C20H20NSi.Ir/c1-18(2)19(3)21-14-15-29-26(16-21)25-11-7-10-24-23-13-12-22(17-27(23)30-28(24)25)20-8-5-4-6-9-20;1-22(2,3)19-13-14-20(21-15-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16;/h4-10,12-19H,1-3H3;4-11,13-15H,1-3H3;/q2*-1;/i19D;;.

What are the key properties of 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane has a molecular weight of 902.27 g/mol, XLogP of 13.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane is sourced from PubChem (CID 166578613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).