2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C52H60IrN2SSi-2 — CID 166575653

About 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166575653) has the molecular formula C52H60IrN2SSi-2 and a molecular weight of 965.44 g/mol. Its IUPAC name is 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166575653
• Molecular Formula: C52H60IrN2SSi-2
• Molecular Weight: 965.44 g/mol
• Exact Mass: 965.39
• IUPAC Name: 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)Cc1ccnc(-c2[c-]ccc3c2sc2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C35H38NS.C17H22NSi.Ir/c1-22(2)16-23-14-15-36-31(17-23)30-11-9-10-29-28-13-12-24(20-32(28)37-33(29)30)25-18-26(34(3,4)5)21-27(19-25)35(6,7)8;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h9-10,12-15,17-22H,16H2,1-8H3;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: ORMRSHRZCJJRNK-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.44
LogP ≤ 5	14.59
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 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166575653) is 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)Cc1ccnc(-c2[c-]ccc3c2sc2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is ORMRSHRZCJJRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38NS.C17H22NSi.Ir/c1-22(2)16-23-14-15-36-31(17-23)30-11-9-10-29-28-13-12-24(20-32(28)37-33(29)30)25-18-26(34(3,4)5)21-27(19-25)35(6,7)8;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h9-10,12-15,17-22H,16H2,1-8H3;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 965.44 g/mol, XLogP of 14.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166575653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).