4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C46H46IrN2SSi-2 — CID 166577101

About 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166577101) has the molecular formula C46H46IrN2SSi-2 and a molecular weight of 879.26 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166577101
• Molecular Formula: C46H46IrN2SSi-2
• Molecular Weight: 879.26 g/mol
• Exact Mass: 879.28
• IUPAC Name: 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3cccc(-c4ccccc4)c32)c1-c1cc(CC2CCCC2)ccn1
• InChI: InChI=1S/C29H24NS.C17H22NSi.Ir/c1-2-10-22(11-3-1)23-12-7-15-27-28(23)25-14-6-13-24(29(25)31-27)26-19-21(16-17-30-26)18-20-8-4-5-9-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-3,6-7,10-12,14-17,19-20H,4-5,8-9,18H2;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: LONQNLCNUCUQOT-UHFFFAOYSA-N
• XLogP: 12.53
• 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	879.26
LogP ≤ 5	12.53
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-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166577101) is 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3cccc(-c4ccccc4)c32)c1-c1cc(CC2CCCC2)ccn1.

What is the InChIKey of 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is LONQNLCNUCUQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NS.C17H22NSi.Ir/c1-2-10-22(11-3-1)23-12-7-15-27-28(23)25-14-6-13-24(29(25)31-27)26-19-21(16-17-30-26)18-20-8-4-5-9-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-3,6-7,10-12,14-17,19-20H,4-5,8-9,18H2;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 879.26 g/mol, XLogP of 12.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166577101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).