3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C40H34IrN2SSi-2 — CID 170531556

About 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 170531556) has the molecular formula C40H34IrN2SSi-2 and a molecular weight of 795.10 g/mol. Its IUPAC name is 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 170531556
• Molecular Formula: C40H34IrN2SSi-2
• Molecular Weight: 795.10 g/mol
• Exact Mass: 795.19
• IUPAC Name: 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC1(C)c2ccccc2-c2cnc(-c3[c-]ccc4c3sc3ccccc34)cc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C26H18NS.C14H16NSi.Ir/c1-26(2)21-12-5-3-8-16(21)20-15-27-23(14-22(20)26)19-11-7-10-18-17-9-4-6-13-24(17)28-25(18)19;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-10,12-15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: TZYICARXIOIBDX-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.10
LogP ≤ 5	10.31
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 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 170531556) is 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC1(C)c2ccccc2-c2cnc(-c3[c-]ccc4c3sc3ccccc34)cc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is TZYICARXIOIBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18NS.C14H16NSi.Ir/c1-26(2)21-12-5-3-8-16(21)20-15-27-23(14-22(20)26)19-11-7-10-18-17-9-4-6-13-24(17)28-25(18)19;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-10,12-15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 795.10 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 170531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).