2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C44H44IrN2SSi-2 — CID 166578600

About 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166578600) has the molecular formula C44H44IrN2SSi-2 and a molecular weight of 853.22 g/mol. Its IUPAC name is 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166578600
• Molecular Formula: C44H44IrN2SSi-2
• Molecular Weight: 853.22 g/mol
• Exact Mass: 853.26
• IUPAC Name: 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CCC(CC)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4cc(C)cc(C)c4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C30H28NS.C14H16NSi.Ir/c1-5-21(6-2)23-12-13-31-28(17-23)27-9-7-8-26-25-11-10-22(18-29(25)32-30(26)27)24-15-19(3)14-20(4)16-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-8,10-18,21H,5-6H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: YBMCQQXSUMFQKP-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.22
LogP ≤ 5	12.20
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 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166578600) is 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CCC(CC)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4cc(C)cc(C)c4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is YBMCQQXSUMFQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NS.C14H16NSi.Ir/c1-5-21(6-2)23-12-13-31-28(17-23)27-9-7-8-26-25-11-10-22(18-29(25)32-30(26)27)24-15-19(3)14-20(4)16-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-8,10-18,21H,5-6H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 853.22 g/mol, XLogP of 12.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166578600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).