4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane

C46H40IrN2SSi-2 — CID 169039044

About 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane

4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane (PubChem CID 169039044) has the molecular formula C46H40IrN2SSi-2 and a molecular weight of 874.22 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
• PubChem CID: 169039044
• Molecular Formula: C46H40IrN2SSi-2
• Molecular Weight: 874.22 g/mol
• Exact Mass: 874.24
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2ccc(-c4ccccc4)cc23)c1.[Ir]
• InChI: InChI=1S/C26H20NS.C20H20NSi.Ir/c1-17(2)19-13-14-27-24(16-19)22-10-6-9-21-23-15-20(18-7-4-3-5-8-18)11-12-25(23)28-26(21)22;1-22(2,3)19-12-13-20(21-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h3-9,11-17H,1-2H3;4-10,12-15H,1-3H3;/q2*-1;/i17D
• InChIKey: PJMWXVXYUVPNNS-SMYCVDIJSA-N
• XLogP: 12.47
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.22
LogP ≤ 5	12.47
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-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane (CID 169039044) is 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane is C[Si](C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2ccc(-c4ccccc4)cc23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

The InChIKey is PJMWXVXYUVPNNS-SMYCVDIJSA-N. The full InChI is InChI=1S/C26H20NS.C20H20NSi.Ir/c1-17(2)19-13-14-27-24(16-19)22-10-6-9-21-23-15-20(18-7-4-3-5-8-18)11-12-25(23)28-26(21)22;1-22(2,3)19-12-13-20(21-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h3-9,11-17H,1-2H3;4-10,12-15H,1-3H3;/q2*-1;/i17D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane?

4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane has a molecular weight of 874.22 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane is sourced from PubChem (CID 169039044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).