iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine

C33H20IrN3O5 — CID 140597838

About iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine

iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine (PubChem CID 140597838) has the molecular formula C33H20IrN3O5 and a molecular weight of 730.76 g/mol. Its IUPAC name is iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine.

Molecular Properties

• Compound Name: iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine
• PubChem CID: 140597838
• Molecular Formula: C33H20IrN3O5
• Molecular Weight: 730.76 g/mol
• Exact Mass: 731.10
• IUPAC Name: iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine
• SMILES: [Ir+3].[c-]1c(Oc2[c-]c(Oc3cccc(Oc4[c-]c(Oc5ccccn5)ccc4)n3)ccc2)cccc1Oc1ccccn1
• InChI: InChI=1S/C33H20N3O5.Ir/c1-3-19-34-30(15-1)38-26-11-5-9-24(21-26)37-25-10-6-13-28(22-25)40-32-17-8-18-33(36-32)41-29-14-7-12-27(23-29)39-31-16-2-4-20-35-31;/h1-20H;/q-3;+3
• InChIKey: IYGDXRJXPDVSIH-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 84.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine?

The IUPAC name of iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine (CID 140597838) is iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine.

What is the SMILES notation for iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine?

The canonical SMILES for iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine is [Ir+3].[c-]1c(Oc2[c-]c(Oc3cccc(Oc4[c-]c(Oc5ccccn5)ccc4)n3)ccc2)cccc1Oc1ccccn1.

What is the InChIKey of iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine?

The InChIKey is IYGDXRJXPDVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N3O5.Ir/c1-3-19-34-30(15-1)38-26-11-5-9-24(21-26)37-25-10-6-13-28(22-25)40-32-17-8-18-33(36-32)41-29-14-7-12-27(23-29)39-31-16-2-4-20-35-31;/h1-20H;/q-3;+3.

What are the key properties of iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine?

iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine has a molecular weight of 730.76 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-6-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxybenzene-2-id-1-yl]oxypyridine is sourced from PubChem (CID 140597838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).