[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C43H44IrN2SSi2-2 — CID 166576827

About [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166576827) has the molecular formula C43H44IrN2SSi2-2 and a molecular weight of 870.30 g/mol. Its IUPAC name is [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166576827
• Molecular Formula: C43H44IrN2SSi2-2
• Molecular Weight: 870.30 g/mol
• Exact Mass: 870.25
• IUPAC Name: [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccc([Si](C)(C)C)cc4)ccc23)c1.[Ir]
• InChI: InChI=1S/C29H28NSSi.C14H16NSi.Ir/c1-19(2)21-15-16-30-27(17-21)26-8-6-7-25-24-14-11-22(18-28(24)31-29(25)26)20-9-12-23(13-10-20)32(3,4)5;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i19D
• InChIKey: KUMAXUDXSVLVCR-XYBMBZJXSA-N
• XLogP: 11.34
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.30
LogP ≤ 5	11.34
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-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166576827) is [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccc([Si](C)(C)C)cc4)ccc23)c1.[Ir].

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

The InChIKey is KUMAXUDXSVLVCR-XYBMBZJXSA-N. The full InChI is InChI=1S/C29H28NSSi.C14H16NSi.Ir/c1-19(2)21-15-16-30-27(17-21)26-8-6-7-25-24-14-11-22(18-28(24)31-29(25)26)20-9-12-23(13-10-20)32(3,4)5;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,9-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i19D;;.

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

[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 870.30 g/mol, XLogP of 11.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166576827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).