iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine

C32H20IrN8O-2 — CID 164827363

About iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine

iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (PubChem CID 164827363) has the molecular formula C32H20IrN8O-2 and a molecular weight of 724.78 g/mol. Its IUPAC name is iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• PubChem CID: 164827363
• Molecular Formula: C32H20IrN8O-2
• Molecular Weight: 724.78 g/mol
• Exact Mass: 725.14
• IUPAC Name: iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3nc4nnnnc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C21H12N7O.C11H8N.Ir/c1-12-10-11-15-14-8-5-9-16(17(14)29-21(15)22-12)19-23-18-20(25-27-26-24-18)28(19)13-6-3-2-4-7-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-8,10-11H,1H3;1-6,8-9H;/q2*-1
• InChIKey: KQRPQJZPHFGEGL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 108.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.78
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?

The IUPAC name of iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (CID 164827363) is iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

What is the SMILES notation for iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?

The canonical SMILES for iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3nc4nnnnc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?

The InChIKey is KQRPQJZPHFGEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N7O.C11H8N.Ir/c1-12-10-11-15-14-8-5-9-16(17(14)29-21(15)22-12)19-23-18-20(25-27-26-24-18)28(19)13-6-3-2-4-7-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-8,10-11H,1H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?

iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine has a molecular weight of 724.78 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is sourced from PubChem (CID 164827363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).