2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine

About 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829704) has the molecular formula C44H38IrN2OS-2 and a molecular weight of 835.09 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name	2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID	168829704
Molecular Formula	C44H38IrN2OS-2
Molecular Weight	835.09 g/mol
Exact Mass	835.23
IUPAC Name	2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILES	Cc1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-c1cc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)ncc1CC(C)(C)C.[Ir]
InChI	InChI=1S/C32H28NOS.C12H10N.Ir/c1-19-8-6-9-20(2)29(19)26-16-27(33-18-21(26)17-32(3,4)5)24-11-7-10-22-23-12-13-28-25(14-15-35-28)31(23)34-30(22)24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-16,18H,17H2,1-5H3;2-5,7-9H,1H3;/q2*-1;
InChIKey	ZUUYMIQBFLZJFW-UHFFFAOYSA-N
XLogP	12.39
TPSA	38.92 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 168829704) is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-c1cc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)ncc1CC(C)(C)C.[Ir].

What is the InChIKey of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

The InChIKey is ZUUYMIQBFLZJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NOS.C12H10N.Ir/c1-19-8-6-9-20(2)29(19)26-16-27(33-18-21(26)17-32(3,4)5)24-11-7-10-22-23-12-13-28-25(14-15-35-28)31(23)34-30(22)24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-16,18H,17H2,1-5H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine?

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 835.09 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).