8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

C39H35IrN3OS-2 — CID 168828458

About 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168828458) has the molecular formula C39H35IrN3OS-2 and a molecular weight of 786.01 g/mol. Its IUPAC name is 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 168828458
• Molecular Formula: C39H35IrN3OS-2
• Molecular Weight: 786.01 g/mol
• Exact Mass: 786.21
• IUPAC Name: 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc4c5c(sc4cn3)CCCC5(C)C)[c-]ccc12.[Ir]
• InChI: InChI=1S/C25H21N2OS.C14H14N.Ir/c1-14-9-10-16-15-6-4-7-17(23(15)28-24(16)27-14)19-12-18-21(13-26-19)29-20-8-5-11-25(2,3)22(18)20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4,6,9-10,12-13H,5,8,11H2,1-3H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: QCFXTQJAJAHMFW-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.01
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 168828458) is 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc4c5c(sc4cn3)CCCC5(C)C)[c-]ccc12.[Ir].

What is the InChIKey of 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is QCFXTQJAJAHMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2OS.C14H14N.Ir/c1-14-9-10-16-15-6-4-7-17(23(15)28-24(16)27-14)19-12-18-21(13-26-19)29-20-8-5-11-25(2,3)22(18)20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4,6,9-10,12-13H,5,8,11H2,1-3H3;4-6,8-9H,1-3H3;/q2*-1;.

What are the key properties of 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 786.01 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-c]pyridin-3-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168828458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).