4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

C46H42IrN2OS-2 — CID 168829094

About 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168829094) has the molecular formula C46H42IrN2OS-2 and a molecular weight of 863.14 g/mol. Its IUPAC name is 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 168829094
• Molecular Formula: C46H42IrN2OS-2
• Molecular Weight: 863.14 g/mol
• Exact Mass: 863.27
• IUPAC Name: 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc2cc3c(cc2s1)oc1c(-c2cc(C(C)(C)C)c(-c4c(C)cccc4C)cn2)[c-]ccc13.[Ir]
• InChI: InChI=1S/C32H28NOS.C14H14N.Ir/c1-18-9-7-10-19(2)30(18)25-17-33-27(15-26(25)32(4,5)6)23-12-8-11-22-24-14-21-13-20(3)35-29(21)16-28(24)34-31(22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-17H,1-6H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: CTZAPBHAHQLJGR-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.14
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 168829094) is 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc2cc3c(cc2s1)oc1c(-c2cc(C(C)(C)C)c(-c4c(C)cccc4C)cn2)[c-]ccc13.[Ir].

What is the InChIKey of 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is CTZAPBHAHQLJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NOS.C14H14N.Ir/c1-18-9-7-10-19(2)30(18)25-17-33-27(15-26(25)32(4,5)6)23-12-8-11-22-24-14-21-13-20(3)35-29(21)16-28(24)34-31(22)23;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-17H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;.

What are the key properties of 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 863.14 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-5-(2,6-dimethylphenyl)-2-(2-methyl-7H-[1]benzothiolo[6,5-b][1]benzofuran-7-id-8-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168829094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).