4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium

C45H37FIrN2SSi-2 — CID 162708139

About 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium

4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium (PubChem CID 162708139) has the molecular formula C45H37FIrN2SSi-2 and a molecular weight of 877.17 g/mol. Its IUPAC name is 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
• PubChem CID: 162708139
• Molecular Formula: C45H37FIrN2SSi-2
• Molecular Weight: 877.17 g/mol
• Exact Mass: 877.21
• IUPAC Name: 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
• SMILES: C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1Cc1ccccc1.Fc1ccc2c(c1)sc1c(-c3cc(Cc4ccccc4)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C24H15FNS.C21H22NSi.Ir/c25-18-9-10-19-20-7-4-8-21(24(20)27-23(19)15-18)22-14-17(11-12-26-22)13-16-5-2-1-3-6-16;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h1-7,9-12,14-15H,13H2;4-12,15-16H,14H2,1-3H3;/q2*-1
• InChIKey: JDCPNXUGMCURFU-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.17
LogP ≤ 5	11.33
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-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium?

The IUPAC name of 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium (CID 162708139) is 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium.

What is the SMILES notation for 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium?

The canonical SMILES for 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium is C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1Cc1ccccc1.Fc1ccc2c(c1)sc1c(-c3cc(Cc4ccccc4)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium?

The InChIKey is JDCPNXUGMCURFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FNS.C21H22NSi.Ir/c25-18-9-10-19-20-7-4-8-21(24(20)27-23(19)15-18)22-14-17(11-12-26-22)13-16-5-2-1-3-6-16;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h1-7,9-12,14-15H,13H2;4-12,15-16H,14H2,1-3H3;/q2*-1;.

What are the key properties of 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium?

4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium has a molecular weight of 877.17 g/mol, XLogP of 11.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium is sourced from PubChem (CID 162708139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).