2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

C45H40IrN2OS-2 — CID 168830085

About 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168830085) has the molecular formula C45H40IrN2OS-2 and a molecular weight of 849.11 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 168830085
• Molecular Formula: C45H40IrN2OS-2
• Molecular Weight: 849.11 g/mol
• Exact Mass: 849.25
• IUPAC Name: 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cccc(C)c1-c1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1C(C)(C)C.[Ir]
• InChI: InChI=1S/C31H26NOS.C14H14N.Ir/c1-18-8-6-9-19(2)28(18)24-17-32-26(16-25(24)31(3,4)5)22-11-7-10-20-21-12-13-27-23(14-15-34-27)30(21)33-29(20)22;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-10,12-17H,1-5H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: RLSQREBOOYIKJT-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.11
LogP ≤ 5	12.72
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 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 168830085) is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

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

The canonical SMILES for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cccc(C)c1-c1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1C(C)(C)C.[Ir].

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

The InChIKey is RLSQREBOOYIKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NOS.C14H14N.Ir/c1-18-8-6-9-19(2)28(18)24-17-32-26(16-25(24)31(3,4)5)22-11-7-10-20-21-12-13-27-23(14-15-34-27)30(21)33-29(20)22;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h6-10,12-17H,1-5H3;4-6,8-9H,1-3H3;/q2*-1;.

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

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 849.11 g/mol, XLogP of 12.72, 3 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-tert-butyl-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168830085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).