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

C37H33IrN3OS-2 — CID 168828404

About 8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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 168828404) has the molecular formula C37H33IrN3OS-2 and a molecular weight of 761.99 g/mol. Its IUPAC name is 8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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: 168828404
• Molecular Formula: C37H33IrN3OS-2
• Molecular Weight: 761.99 g/mol
• Exact Mass: 762.21
• IUPAC Name: 8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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.[2H]C([2H])(CC)c1sc2nc(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc2c1C.[Ir]
• InChI: InChI=1S/C23H19N2OS.C14H14N.Ir/c1-4-6-20-14(3)15-11-12-19(25-23(15)27-20)18-8-5-7-16-17-10-9-13(2)24-22(17)26-21(16)18;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h5,7,9-12H,4,6H2,1-3H3;4-6,8-9H,1-3H3;/q2*-1;/i6D2
• InChIKey: QHABLIPSRNTBEV-LGJCQPEWSA-N
• XLogP: 10.10
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.99
LogP ≤ 5	10.10
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-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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 168828404) is 8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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.[2H]C([2H])(CC)c1sc2nc(-c3[c-]ccc4c3oc3nc(C)ccc34)ccc2c1C.[Ir].

What is the InChIKey of 8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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 QHABLIPSRNTBEV-LGJCQPEWSA-N. The full InChI is InChI=1S/C23H19N2OS.C14H14N.Ir/c1-4-6-20-14(3)15-11-12-19(25-23(15)27-20)18-8-5-7-16-17-10-9-13(2)24-22(17)26-21(16)18;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h5,7,9-12H,4,6H2,1-3H3;4-6,8-9H,1-3H3;/q2*-1;/i6D2;;.

What are the key properties of 8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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 761.99 g/mol, XLogP of 10.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1,1-dideuteriopropyl)-3-methylthieno[2,3-b]pyridin-6-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 168828404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).