iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C44H38IrN2SSi-2 — CID 166577465

About iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166577465) has the molecular formula C44H38IrN2SSi-2 and a molecular weight of 847.17 g/mol. Its IUPAC name is iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• PubChem CID: 166577465
• Molecular Formula: C44H38IrN2SSi-2
• Molecular Weight: 847.17 g/mol
• Exact Mass: 847.22
• IUPAC Name: iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
• SMILES: CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3c(-c4ccccc4)cccc32)c1-c1cc2ccccc2cn1
• InChI: InChI=1S/C27H16NS.C17H22NSi.Ir/c1-2-8-18(9-3-1)21-12-6-13-22-23-14-7-15-24(27(23)29-26(21)22)25-16-19-10-4-5-11-20(19)17-28-25;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-14,16-17H;6-9,11-13H,1-5H3;/q2*-1
• InChIKey: MOSKGBJUUMSFLN-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.17
LogP ≤ 5	11.95
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 iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The IUPAC name of iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166577465) is iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

What is the SMILES notation for iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The canonical SMILES for iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3c(-c4ccccc4)cccc32)c1-c1cc2ccccc2cn1.

What is the InChIKey of iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

The InChIKey is MOSKGBJUUMSFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16NS.C17H22NSi.Ir/c1-2-8-18(9-3-1)21-12-6-13-22-23-14-7-15-24(27(23)29-26(21)22)25-16-19-10-4-5-11-20(19)17-28-25;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h1-14,16-17H;6-9,11-13H,1-5H3;/q2*-1;.

What are the key properties of iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?

iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 847.17 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166577465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).