iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine

C49H33IrN5-4 — CID 171438643

About iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine

iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (PubChem CID 171438643) has the molecular formula C49H33IrN5-4 and a molecular weight of 884.06 g/mol. Its IUPAC name is iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
• PubChem CID: 171438643
• Molecular Formula: C49H33IrN5-4
• Molecular Weight: 884.06 g/mol
• Exact Mass: 884.24
• IUPAC Name: iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
• SMILES: [Ir].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1.[c-]1ccccc1N1C=CN(c2cccc3c2[n-]c2ccccc23)[CH-]1
• InChI: InChI=1S/C28H19N2.C21H14N3.Ir/c1-2-8-21(9-3-1)22-12-14-23(15-13-22)24-18-25(27-10-4-6-16-29-27)20-26(19-24)28-11-5-7-17-30-28;1-2-7-16(8-3-1)23-13-14-24(15-23)20-12-6-10-18-17-9-4-5-11-19(17)22-21(18)20;/h1-19H;1-7,9-15H;/q-1;-3
• InChIKey: OATNHSNJCOVMNT-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 46.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	11.61
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;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The IUPAC name of iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (CID 171438643) is iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

What is the SMILES notation for iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The canonical SMILES for iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine is [Ir].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1.[c-]1ccccc1N1C=CN(c2cccc3c2[n-]c2ccccc23)[CH-]1.

What is the InChIKey of iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The InChIKey is OATNHSNJCOVMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2.C21H14N3.Ir/c1-2-8-21(9-3-1)22-12-14-23(15-13-22)24-18-25(27-10-4-6-16-29-27)20-26(19-24)28-11-5-7-17-30-28;1-2-7-16(8-3-1)23-13-14-24(15-23)20-12-6-10-18-17-9-4-5-11-19(17)22-21(18)20;/h1-19H;1-7,9-15H;/q-1;-3;.

What are the key properties of iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine has a molecular weight of 884.06 g/mol, XLogP of 11.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-(3-phenyl-2H-imidazol-2-id-1-yl)carbazol-9-ide;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171438643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).