4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C44H42IrN2SSi-2 — CID 166577630

About 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 166577630) has the molecular formula C44H42IrN2SSi-2 and a molecular weight of 855.23 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 166577630
• Molecular Formula: C44H42IrN2SSi-2
• Molecular Weight: 855.23 g/mol
• Exact Mass: 855.27
• IUPAC Name: 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3sc3cc(-c5ccccc5)ccc34)c2)CCCCC1.[Ir]
• InChI: InChI=1S/C29H24NS.C15H18NSi.Ir/c1-3-8-20(9-4-1)22-14-15-24-25-12-7-13-26(29(25)31-28(24)19-22)27-18-23(16-17-30-27)21-10-5-2-6-11-21;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h1,3-4,7-9,12,14-19,21H,2,5-6,10-11H2;5-7,9-11H,1-4H3;/q2*-1;/i21D;1D3
• InChIKey: PMBCBCABPYPKOC-KIGUCLJOSA-N
• XLogP: 12.03
• 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	855.23
LogP ≤ 5	12.03
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-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The IUPAC name of 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 166577630) is 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

What is the SMILES notation for 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The canonical SMILES for 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is [2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3sc3cc(-c5ccccc5)ccc34)c2)CCCCC1.[Ir].

What is the InChIKey of 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The InChIKey is PMBCBCABPYPKOC-KIGUCLJOSA-N. The full InChI is InChI=1S/C29H24NS.C15H18NSi.Ir/c1-3-8-20(9-4-1)22-14-15-24-25-12-7-13-26(29(25)31-28(24)19-22)27-18-23(16-17-30-27)21-10-5-2-6-11-21;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h1,3-4,7-9,12,14-19,21H,2,5-6,10-11H2;5-7,9-11H,1-4H3;/q2*-1;/i21D;1D3;.

What are the key properties of 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 855.23 g/mol, XLogP of 12.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 166577630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).