[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole

C46H47IrN3SSi-2 — CID 156658995

About [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole

[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole (PubChem CID 156658995) has the molecular formula C46H47IrN3SSi-2 and a molecular weight of 895.28 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole.

Molecular Properties

• Compound Name: [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole
• PubChem CID: 156658995
• Molecular Formula: C46H47IrN3SSi-2
• Molecular Weight: 895.28 g/mol
• Exact Mass: 895.30
• IUPAC Name: [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole
• SMILES: CC(C)c1ccc2c(c1)sc1c(-c3nc4c5ccccc5ccc4n3C(C)C)[c-]ccc12.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C29H25N2S.C17H22NSi.Ir/c1-17(2)20-12-14-22-23-10-7-11-24(28(23)32-26(22)16-20)29-30-27-21-9-6-5-8-19(21)13-15-25(27)31(29)18(3)4;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-10,12-18H,1-4H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D
• InChIKey: DVCNQDQJNZMOJB-LTBAMTPYSA-N
• XLogP: 12.94
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.28
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole?

The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole (CID 156658995) is [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole.

What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole?

The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole is CC(C)c1ccc2c(c1)sc1c(-c3nc4c5ccccc5ccc4n3C(C)C)[c-]ccc12.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole?

The InChIKey is DVCNQDQJNZMOJB-LTBAMTPYSA-N. The full InChI is InChI=1S/C29H25N2S.C17H22NSi.Ir/c1-17(2)20-12-14-22-23-10-7-11-24(28(23)32-26(22)16-20)29-30-27-21-9-6-5-8-19(21)13-15-25(27)31(29)18(3)4;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-10,12-18H,1-4H3;6-9,11-13H,1-5H3;/q2*-1;/i;13D;.

What are the key properties of [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole?

[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole has a molecular weight of 895.28 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole is sourced from PubChem (CID 156658995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).