3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C62H55IrN3SSi-2 — CID 156659752

About 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156659752) has the molecular formula C62H55IrN3SSi-2 and a molecular weight of 1098.54 g/mol. Its IUPAC name is 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 156659752
• Molecular Formula: C62H55IrN3SSi-2
• Molecular Weight: 1098.54 g/mol
• Exact Mass: 1098.38
• IUPAC Name: 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: CC(C)(C)c1cccc(-c2ccccc2)c1-n1c(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)nc2cc3ccccc3cc21.[2H]c1[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc([2H])c1[2H].[Ir]
• InChI: InChI=1S/C45H33N2S.C17H22NSi.Ir/c1-45(2,3)38-23-13-20-34(30-16-8-5-9-17-30)42(38)47-40-27-32-19-11-10-18-31(32)26-39(40)46-44(47)37-22-12-21-36-35-25-24-33(28-41(35)48-43(36)37)29-14-6-4-7-15-29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-21,23-28H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i;6D,7D,8D,13D
• InChIKey: YRIFHUNSBVDXAA-SOFVWLDQSA-N
• XLogP: 16.86
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.54
LogP ≤ 5	16.86
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 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 156659752) is 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)c1cccc(-c2ccccc2)c1-n1c(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)nc2cc3ccccc3cc21.[2H]c1[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc([2H])c1[2H].[Ir].

What is the InChIKey of 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is YRIFHUNSBVDXAA-SOFVWLDQSA-N. The full InChI is InChI=1S/C45H33N2S.C17H22NSi.Ir/c1-45(2,3)38-23-13-20-34(30-16-8-5-9-17-30)42(38)47-40-27-32-19-11-10-18-31(32)26-39(40)46-44(47)37-22-12-21-36-35-25-24-33(28-41(35)48-43(36)37)29-14-6-4-7-15-29;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-21,23-28H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i;6D,7D,8D,13D;.

What are the key properties of 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?

3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1098.54 g/mol, XLogP of 16.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3,4,5-trideuteriobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156659752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).