[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine

C47H48IrN2SSi-2 — CID 166576095

About [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine

[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine (PubChem CID 166576095) has the molecular formula C47H48IrN2SSi-2 and a molecular weight of 893.29 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine.

Molecular Properties

• Compound Name: [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
• PubChem CID: 166576095
• Molecular Formula: C47H48IrN2SSi-2
• Molecular Weight: 893.29 g/mol
• Exact Mass: 893.29
• IUPAC Name: [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
• SMILES: CC(C)Cc1ccnc(-c2[c-]cc(-c3ccccc3)c3c2sc2ccccc23)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.[Ir]
• InChI: InChI=1S/C27H22NS.C20H26NSi.Ir/c1-18(2)16-19-14-15-28-24(17-19)22-13-12-21(20-8-4-3-5-9-20)26-23-10-6-7-11-25(23)29-27(22)26;1-22(2,3)20-15-21-19(17-11-5-4-6-12-17)14-18(20)13-16-9-7-8-10-16;/h3-12,14-15,17-18H,16H2,1-2H3;4-6,11,14-16H,7-10,13H2,1-3H3;/q2*-1
• InChIKey: KMDJSEDEYGIYBX-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.29
LogP ≤ 5	12.61
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)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?

The IUPAC name of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine (CID 166576095) is [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine.

What is the SMILES notation for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?

The canonical SMILES for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine is CC(C)Cc1ccnc(-c2[c-]cc(-c3ccccc3)c3c2sc2ccccc23)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.[Ir].

What is the InChIKey of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?

The InChIKey is KMDJSEDEYGIYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NS.C20H26NSi.Ir/c1-18(2)16-19-14-15-28-24(17-19)22-13-12-21(20-8-4-3-5-9-20)26-23-10-6-7-11-25(23)29-27(22)26;1-22(2,3)20-15-21-19(17-11-5-4-6-12-17)14-18(20)13-16-9-7-8-10-16;/h3-12,14-15,17-18H,16H2,1-2H3;4-6,11,14-16H,7-10,13H2,1-3H3;/q2*-1;.

What are the key properties of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine?

[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine has a molecular weight of 893.29 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine is sourced from PubChem (CID 166576095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).