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

C53H52IrN2SSi-2 — CID 166578209

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

4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166578209) has the molecular formula C53H52IrN2SSi-2 and a molecular weight of 969.38 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 166578209
• Molecular Formula: C53H52IrN2SSi-2
• Molecular Weight: 969.38 g/mol
• Exact Mass: 969.33
• IUPAC Name: 4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3cc(-c4cccc(-c5ccccc5)c4)ccc32)c1-c1cc(CC2CCCC2)ccn1
• InChI: InChI=1S/C35H28NS.C18H24NSi.Ir/c1-2-10-26(11-3-1)27-12-6-13-28(22-27)29-16-17-30-31-14-7-15-32(35(31)37-34(30)23-29)33-21-25(18-19-36-33)20-24-8-4-5-9-24;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-3,6-7,10-14,16-19,21-24H,4-5,8-9,20H2;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: XLDBTIXEBBKJFA-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.38
LogP ≤ 5	14.27
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-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166578209) is 4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

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

The canonical SMILES for 4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3cc(-c4cccc(-c5ccccc5)c4)ccc32)c1-c1cc(CC2CCCC2)ccn1.

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

The InChIKey is XLDBTIXEBBKJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28NS.C18H24NSi.Ir/c1-2-10-26(11-3-1)27-12-6-13-28(22-27)29-16-17-30-31-14-7-15-32(35(31)37-34(30)23-29)33-21-25(18-19-36-33)20-24-8-4-5-9-24;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-3,6-7,10-14,16-19,21-24H,4-5,8-9,20H2;6-9,12-14H,11H2,1-5H3;/q2*-1;.

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

4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 969.38 g/mol, XLogP of 14.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166578209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).