4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

C59H58IrN2SSi-2 — CID 166578014

About 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166578014) has the molecular formula C59H58IrN2SSi-2 and a molecular weight of 1053.53 g/mol. Its IUPAC name is 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166578014
• Molecular Formula: C59H58IrN2SSi-2
• Molecular Weight: 1053.53 g/mol
• Exact Mass: 1053.41
• IUPAC Name: 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C(CC)(CC)c1ccnc(-c2[c-]cc3sc4cc(-c5ccccc5)cc(-c5ccccc5)c4c3c2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C34H28NS.C25H30NSi.Ir/c1-3-23(4-2)26-17-18-35-31(21-26)27-15-16-32-30(19-27)34-29(25-13-9-6-10-14-25)20-28(22-33(34)36-32)24-11-7-5-8-12-24;1-18(2)14-22-16-24(26-17-25(22)27(4,5)6)21-13-12-19(3)23(15-21)20-10-8-7-9-11-20;/h5-14,16-23H,3-4H2,1-2H3;7-12,15-18H,14H2,1-6H3;/q2*-1;/i23D;3D3,14D2
• InChIKey: VRHXFGVARQAFJX-UDSNBKSRSA-N
• XLogP: 16.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.53
LogP ≤ 5	16.42
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-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (CID 166578014) is 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is [2H]C(CC)(CC)c1ccnc(-c2[c-]cc3sc4cc(-c5ccccc5)cc(-c5ccccc5)c4c3c2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir].

What is the InChIKey of 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is VRHXFGVARQAFJX-UDSNBKSRSA-N. The full InChI is InChI=1S/C34H28NS.C25H30NSi.Ir/c1-3-23(4-2)26-17-18-35-31(21-26)27-15-16-32-30(19-27)34-29(25-13-9-6-10-14-25)20-28(22-33(34)36-32)24-11-7-5-8-12-24;1-18(2)14-22-16-24(26-17-25(22)27(4,5)6)21-13-12-19(3)23(15-21)20-10-8-7-9-11-20;/h5-14,16-23H,3-4H2,1-2H3;7-12,15-18H,14H2,1-6H3;/q2*-1;/i23D;3D3,14D2;.

What are the key properties of 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?

4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1053.53 g/mol, XLogP of 16.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-deuteriopentan-3-yl)-2-(7,9-diphenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166578014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).