4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C47H47FIrN2SSi-2 — CID 166576006

About 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166576006) has the molecular formula C47H47FIrN2SSi-2 and a molecular weight of 911.27 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166576006
• Molecular Formula: C47H47FIrN2SSi-2
• Molecular Weight: 911.27 g/mol
• Exact Mass: 911.29
• IUPAC Name: 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-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.Fc1cccc(-c2ccc3sc4c(-c5cc(CC6CCCCC6)ccn5)[c-]ccc4c3c2)c1.[Ir]
• InChI: InChI=1S/C30H25FNS.C17H22NSi.Ir/c31-24-9-4-8-22(18-24)23-12-13-29-27(19-23)25-10-5-11-26(30(25)33-29)28-17-21(14-15-32-28)16-20-6-2-1-3-7-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,8-10,12-15,17-20H,1-3,6-7,16H2;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: AQEQOQCKAVAING-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.27
LogP ≤ 5	13.06
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-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166576006) is 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-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-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-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.Fc1cccc(-c2ccc3sc4c(-c5cc(CC6CCCCC6)ccn5)[c-]ccc4c3c2)c1.[Ir].

What is the InChIKey of 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is AQEQOQCKAVAING-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FNS.C17H22NSi.Ir/c31-24-9-4-8-22(18-24)23-12-13-29-27(19-23)25-10-5-11-26(30(25)33-29)28-17-21(14-15-32-28)16-20-6-2-1-3-7-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-5,8-10,12-15,17-20H,1-3,6-7,16H2;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 911.27 g/mol, XLogP of 13.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166576006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).