4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C44H42IrN2SSi-2 — CID 166574110

About 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 166574110) has the molecular formula C44H42IrN2SSi-2 and a molecular weight of 851.20 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 166574110
• Molecular Formula: C44H42IrN2SSi-2
• Molecular Weight: 851.20 g/mol
• Exact Mass: 851.25
• IUPAC Name: 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CCCC2)ccn1
• InChI: InChI=1S/C29H24NS.C15H18NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: MJSXHNUXIWYLFS-UHFFFAOYSA-N
• XLogP: 11.72
• 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	851.20
LogP ≤ 5	11.72
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-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 166574110) is 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CCCC2)ccn1.

What is the InChIKey of 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

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

What are the key properties of 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 851.20 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166574110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).