iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine

C36H29IrN4 — CID 58621374

About iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine

iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine (PubChem CID 58621374) has the molecular formula C36H29IrN4 and a molecular weight of 709.87 g/mol. Its IUPAC name is iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine
• PubChem CID: 58621374
• Molecular Formula: C36H29IrN4
• Molecular Weight: 709.87 g/mol
• Exact Mass: 710.20
• IUPAC Name: iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine
• SMILES: Cc1cc[c-]c(-c2cccc(C(CCCc3[c-]cccc3)(c3cccc(-c4[c-]cccc4)n3)n3cccn3)n2)c1.[Ir+3]
• InChI: InChI=1S/C36H29N4.Ir/c1-28-13-8-19-31(27-28)33-21-10-23-35(39-33)36(40-26-12-25-37-40,24-11-16-29-14-4-2-5-15-29)34-22-9-20-32(38-34)30-17-6-3-7-18-30;/h2-10,12-14,17,20-23,25-27H,11,16,24H2,1H3;/q-3;+3
• InChIKey: UEHUPKJQPFBUQM-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine?

The IUPAC name of iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine (CID 58621374) is iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine.

What is the SMILES notation for iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine?

The canonical SMILES for iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine is Cc1cc[c-]c(-c2cccc(C(CCCc3[c-]cccc3)(c3cccc(-c4[c-]cccc4)n3)n3cccn3)n2)c1.[Ir+3].

What is the InChIKey of iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine?

The InChIKey is UEHUPKJQPFBUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N4.Ir/c1-28-13-8-19-31(27-28)33-21-10-23-35(39-33)36(40-26-12-25-37-40,24-11-16-29-14-4-2-5-15-29)34-22-9-20-32(38-34)30-17-6-3-7-18-30;/h2-10,12-14,17,20-23,25-27H,11,16,24H2,1H3;/q-3;+3.

What are the key properties of iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine?

iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine has a molecular weight of 709.87 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(3-methylbenzene-6-id-1-yl)-6-[4-phenyl-1-(6-phenyl-2-pyridinyl)-1-pyrazol-1-ylbutyl]pyridine is sourced from PubChem (CID 58621374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).