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

C49H52IrN2SSi-2 — CID 166575437

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

4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166575437) has the molecular formula C49H52IrN2SSi-2 and a molecular weight of 921.34 g/mol. Its IUPAC name is 4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 166575437
• Molecular Formula: C49H52IrN2SSi-2
• Molecular Weight: 921.34 g/mol
• Exact Mass: 921.33
• IUPAC Name: 4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3)c3c2sc2ccccc23)c1)C1CCCC1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C31H28NS.C18H24NSi.Ir/c1-31(2,22-12-6-7-13-22)23-18-19-32-27(20-23)25-17-16-24(21-10-4-3-5-11-21)29-26-14-8-9-15-28(26)33-30(25)29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-5,8-11,14-16,18-20,22H,6-7,12-13H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: CEKWHMBJCDCIBZ-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.34
LogP ≤ 5	13.34
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-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166575437) is 4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

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

The canonical SMILES for 4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3)c3c2sc2ccccc23)c1)C1CCCC1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

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

The InChIKey is CEKWHMBJCDCIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NS.C18H24NSi.Ir/c1-31(2,22-12-6-7-13-22)23-18-19-32-27(20-23)25-17-16-24(21-10-4-3-5-11-21)29-26-14-8-9-15-28(26)33-30(25)29;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-5,8-11,14-16,18-20,22H,6-7,12-13H2,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

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

4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 921.34 g/mol, XLogP of 13.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166575437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).