4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C45H43FIrN2SSi-2 — CID 166573768

About 4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166573768) has the molecular formula C45H43FIrN2SSi-2 and a molecular weight of 883.22 g/mol. Its IUPAC name is 4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166573768
• Molecular Formula: C45H43FIrN2SSi-2
• Molecular Weight: 883.22 g/mol
• Exact Mass: 883.25
• IUPAC Name: 4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4F)ccc23)c1)C1CCCC1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C31H27FNS.C14H16NSi.Ir/c1-31(2,21-8-3-4-9-21)22-16-17-33-28(19-22)26-12-7-11-25-24-15-14-20(18-29(24)34-30(25)26)23-10-5-6-13-27(23)32;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-7,10-11,13-19,21H,3-4,8-9H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: ZAPCPOGUAXXPGQ-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.22
LogP ≤ 5	12.28
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-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166573768) is 4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

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

The canonical SMILES for 4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4F)ccc23)c1)C1CCCC1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

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

The InChIKey is ZAPCPOGUAXXPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FNS.C14H16NSi.Ir/c1-31(2,21-8-3-4-9-21)22-16-17-33-28(19-22)26-12-7-11-25-24-15-14-20(18-29(24)34-30(25)26)23-10-5-6-13-27(23)32;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-7,10-11,13-19,21H,3-4,8-9H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.

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

4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 883.22 g/mol, XLogP of 12.28, 6 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-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166573768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).