iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine

C31H20IrN5O4 — CID 140597831

About iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine

iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine (PubChem CID 140597831) has the molecular formula C31H20IrN5O4 and a molecular weight of 718.75 g/mol. Its IUPAC name is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine.

Molecular Properties

• Compound Name: iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine
• PubChem CID: 140597831
• Molecular Formula: C31H20IrN5O4
• Molecular Weight: 718.75 g/mol
• Exact Mass: 719.11
• IUPAC Name: iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine
• SMILES: Cc1cc(-c2cccc(Oc3[c-]c(Oc4cccc(Oc5[c-]c(Oc6ccccn6)ccc5)n4)ccc3)n2)[n-]n1.[Ir+3]
• InChI: InChI=1S/C31H20N5O4.Ir/c1-21-18-27(36-35-21)26-12-6-14-29(33-26)38-23-9-5-11-25(20-23)40-31-16-7-15-30(34-31)39-24-10-4-8-22(19-24)37-28-13-2-3-17-32-28;/h2-18H,1H3;/q-3;+3
• InChIKey: LRTZIEVZKVPKNZ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 102.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.75
LogP ≤ 5	6.97
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-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine?

The IUPAC name of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine (CID 140597831) is iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine.

What is the SMILES notation for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine?

The canonical SMILES for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine is Cc1cc(-c2cccc(Oc3[c-]c(Oc4cccc(Oc5[c-]c(Oc6ccccn6)ccc5)n4)ccc3)n2)[n-]n1.[Ir+3].

What is the InChIKey of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine?

The InChIKey is LRTZIEVZKVPKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N5O4.Ir/c1-21-18-27(36-35-21)26-12-6-14-29(33-26)38-23-9-5-11-25(20-23)40-31-16-7-15-30(34-31)39-24-10-4-8-22(19-24)37-28-13-2-3-17-32-28;/h2-18H,1H3;/q-3;+3.

What are the key properties of iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine?

iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine has a molecular weight of 718.75 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(5-methylpyrazol-2-id-3-yl)-6-[3-[[6-(3-pyridin-2-yloxybenzene-2-id-1-yl)oxy-2-pyridinyl]oxy]benzene-2-id-1-yl]oxypyridine is sourced from PubChem (CID 140597831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).