iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C42H38IrN2SSi-2 — CID 166575000

About iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 166575000) has the molecular formula C42H38IrN2SSi-2 and a molecular weight of 823.15 g/mol. Its IUPAC name is iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• PubChem CID: 166575000
• Molecular Formula: C42H38IrN2SSi-2
• Molecular Weight: 823.15 g/mol
• Exact Mass: 823.22
• IUPAC Name: iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1nccc2c1CCCC2
• InChI: InChI=1S/C27H20NS.C15H18NSi.Ir/c1-2-7-18(8-3-1)20-13-14-25-24(17-20)22-11-6-12-23(27(22)29-25)26-21-10-5-4-9-19(21)15-16-28-26;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h1-3,6-8,11,13-17H,4-5,9-10H2;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: FTSCUFHHQLNNLE-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.15
LogP ≤ 5	10.86
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;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The IUPAC name of iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 166575000) is iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The canonical SMILES for iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1nccc2c1CCCC2.

What is the InChIKey of iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

The InChIKey is FTSCUFHHQLNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NS.C15H18NSi.Ir/c1-2-7-18(8-3-1)20-13-14-25-24(17-20)22-11-6-12-23(27(22)29-25)26-21-10-5-4-9-19(21)15-16-28-26;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h1-3,6-8,11,13-17H,4-5,9-10H2;5-8,10-11H,1-4H3;/q2*-1;.

What are the key properties of iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?

iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 823.15 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-5,6,7,8-tetrahydroisoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166575000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).