8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine

C41H39IrN5O-2 — CID 154590223

About 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine

8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine (PubChem CID 154590223) has the molecular formula C41H39IrN5O-2 and a molecular weight of 810.01 g/mol. Its IUPAC name is 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
• PubChem CID: 154590223
• Molecular Formula: C41H39IrN5O-2
• Molecular Weight: 810.01 g/mol
• Exact Mass: 810.28
• IUPAC Name: 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
• SMILES: CC(C)c1c[c-]c(-c2ccccn2)cc1.Cc1ccc2c(n1)oc1c(-c3ccc(-c4cc(C(C)C)nc(C(C)C)n4)cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C27H25N4O.C14H14N.Ir/c1-15(2)23-13-24(31-26(30-23)16(3)4)18-10-12-22(28-14-18)21-8-6-7-19-20-11-9-17(5)29-27(20)32-25(19)21;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;/h6-7,9-16H,1-5H3;3-8,10-11H,1-2H3;/q2*-1
• InChIKey: XSQRHFCCESKAFK-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine (CID 154590223) is 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine is CC(C)c1c[c-]c(-c2ccccn2)cc1.Cc1ccc2c(n1)oc1c(-c3ccc(-c4cc(C(C)C)nc(C(C)C)n4)cn3)[c-]ccc12.[Ir].

What is the InChIKey of 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

The InChIKey is XSQRHFCCESKAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N4O.C14H14N.Ir/c1-15(2)23-13-24(31-26(30-23)16(3)4)18-10-12-22(28-14-18)21-8-6-7-19-20-11-9-17(5)29-27(20)32-25(19)21;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;/h6-7,9-16H,1-5H3;3-8,10-11H,1-2H3;/q2*-1;.

What are the key properties of 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine?

8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine has a molecular weight of 810.01 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 154590223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).