iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane

C42H40IrN2SSi-2 — CID 166578309

About iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane

iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166578309) has the molecular formula C42H40IrN2SSi-2 and a molecular weight of 825.17 g/mol. Its IUPAC name is iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166578309
• Molecular Formula: C42H40IrN2SSi-2
• Molecular Weight: 825.17 g/mol
• Exact Mass: 825.23
• IUPAC Name: iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccc3c(c2)sc2c(-c4cc(C(C)C)c(C)cn4)[c-]ccc23)cc1.[Ir]
• InChI: InChI=1S/C28H24NS.C14H16NSi.Ir/c1-17(2)25-15-26(29-16-19(25)4)24-7-5-6-23-22-13-12-21(14-27(22)30-28(23)24)20-10-8-18(3)9-11-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-6,8-17H,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: ZVMSRGJCXKKZTR-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.17
LogP ≤ 5	11.42
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;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166578309) is iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2ccc3c(c2)sc2c(-c4cc(C(C)C)c(C)cn4)[c-]ccc23)cc1.[Ir].

What is the InChIKey of iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is ZVMSRGJCXKKZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NS.C14H16NSi.Ir/c1-17(2)25-15-26(29-16-19(25)4)24-7-5-6-23-22-13-12-21(14-27(22)30-28(23)24)20-10-8-18(3)9-11-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-6,8-17H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?

iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 825.17 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166578309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).