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

C39H36IrN2OS-2 — CID 168829513

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

4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168829513) has the molecular formula C39H36IrN2OS-2 and a molecular weight of 773.01 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 168829513
• Molecular Formula: C39H36IrN2OS-2
• Molecular Weight: 773.01 g/mol
• Exact Mass: 773.22
• IUPAC Name: 4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc2c(ccc3oc4c(-c5cc(C(C)(C)C)c(C)cn5)[c-]ccc4c32)s1.[Ir]
• InChI: InChI=1S/C25H22NOS.C14H14N.Ir/c1-14-13-26-20(12-19(14)25(3,4)5)16-7-6-8-17-23-18-11-15(2)28-22(18)10-9-21(23)27-24(16)17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6,8-13H,1-5H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: SIYFQYXZMRUPAP-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.01
LogP ≤ 5	11.05
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-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 168829513) is 4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

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

The canonical SMILES for 4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cc2c(ccc3oc4c(-c5cc(C(C)(C)C)c(C)cn5)[c-]ccc4c32)s1.[Ir].

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

The InChIKey is SIYFQYXZMRUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NOS.C14H14N.Ir/c1-14-13-26-20(12-19(14)25(3,4)5)16-7-6-8-17-23-18-11-15(2)28-22(18)10-9-21(23)27-24(16)17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6,8-13H,1-5H3;4-6,8-9H,1-3H3;/q2*-1;.

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

4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 773.01 g/mol, XLogP of 11.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168829513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).