iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)

C43H35IrN4 — CID 59500152

About iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)

iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine) (PubChem CID 59500152) has the molecular formula C43H35IrN4 and a molecular weight of 800.00 g/mol. Its IUPAC name is iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
• PubChem CID: 59500152
• Molecular Formula: C43H35IrN4
• Molecular Weight: 800.00 g/mol
• Exact Mass: 800.25
• IUPAC Name: iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
• SMILES: CC(C)Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C21H19N2.2C11H8N.Ir/c1-15(2)14-23-20-9-4-3-7-17(20)18-13-16(10-11-21(18)23)19-8-5-6-12-22-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-13,15H,14H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: AETNYSZSFSDIRG-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.00
LogP ≤ 5	10.41
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+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)?

The IUPAC name of iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine) (CID 59500152) is iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine).

What is the SMILES notation for iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)?

The canonical SMILES for iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine) is CC(C)Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)?

The InChIKey is AETNYSZSFSDIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2.2C11H8N.Ir/c1-15(2)14-23-20-9-4-3-7-17(20)18-13-16(10-11-21(18)23)19-8-5-6-12-22-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-13,15H,14H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)?

iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine) has a molecular weight of 800.00 g/mol, XLogP of 10.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine) is sourced from PubChem (CID 59500152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).