[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine

C51H48IrN2SSi-2 — CID 166576345

About [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine

[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine (PubChem CID 166576345) has the molecular formula C51H48IrN2SSi-2 and a molecular weight of 941.33 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine.

Molecular Properties

• Compound Name: [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine
• PubChem CID: 166576345
• Molecular Formula: C51H48IrN2SSi-2
• Molecular Weight: 941.33 g/mol
• Exact Mass: 941.29
• IUPAC Name: [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine
• SMILES: CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2sc2ccc(-c4ccccc4)cc23)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.[Ir]
• InChI: InChI=1S/C31H22NS.C20H26NSi.Ir/c1-21(22-9-4-2-5-10-22)24-17-18-32-29(20-24)27-14-8-13-26-28-19-25(23-11-6-3-7-12-23)15-16-30(28)33-31(26)27;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;/h2-13,15-21H,1H3;4-6,11,14-16H,7-10,13H2,1-3H3;/q2*-1
• InChIKey: XQTQQSKQNMPDLJ-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.33
LogP ≤ 5	13.56
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;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine?

The IUPAC name of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine (CID 166576345) is [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine.

What is the SMILES notation for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine?

The canonical SMILES for [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine is CC(c1ccccc1)c1ccnc(-c2[c-]ccc3c2sc2ccc(-c4ccccc4)cc23)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.[Ir].

What is the InChIKey of [4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine?

The InChIKey is XQTQQSKQNMPDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NS.C20H26NSi.Ir/c1-21(22-9-4-2-5-10-22)24-17-18-32-29(20-24)27-14-8-13-26-28-19-25(23-11-6-3-7-12-23)15-16-30(28)33-31(26)27;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;/h2-13,15-21H,1H3;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;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine?

[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine has a molecular weight of 941.33 g/mol, XLogP of 13.56, 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;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine is sourced from PubChem (CID 166576345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).