iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine

C53H33IrN5O-4 — CID 171438679

About iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine

iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine (PubChem CID 171438679) has the molecular formula C53H33IrN5O-4 and a molecular weight of 948.10 g/mol. Its IUPAC name is iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine.

Molecular Properties

• Compound Name: iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine
• PubChem CID: 171438679
• Molecular Formula: C53H33IrN5O-4
• Molecular Weight: 948.10 g/mol
• Exact Mass: 948.23
• IUPAC Name: iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine
• SMILES: [Ir].[c-]1c(-c2ccccn2)cc2c(oc3cc(-c4ccccc4)ccc32)c1-c1ccccn1.[c-]1ccccc1N1[CH-]N(c2cccc3c2[n-]c2ccccc23)c2ccccc21
• InChI: InChI=1S/C28H17N2O.C25H16N3.Ir/c1-2-8-19(9-3-1)20-12-13-22-23-16-21(25-10-4-6-14-29-25)17-24(26-11-5-7-15-30-26)28(23)31-27(22)18-20;1-2-9-18(10-3-1)27-17-28(23-15-7-6-14-22(23)27)24-16-8-12-20-19-11-4-5-13-21(19)26-25(20)24;/h1-16,18H;1-9,11-17H;/q-1;-3
• InChIKey: SABWWLJWAVYYQO-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.10
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine?

The IUPAC name of iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine (CID 171438679) is iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine.

What is the SMILES notation for iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine?

The canonical SMILES for iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine is [Ir].[c-]1c(-c2ccccn2)cc2c(oc3cc(-c4ccccc4)ccc32)c1-c1ccccn1.[c-]1ccccc1N1[CH-]N(c2cccc3c2[n-]c2ccccc23)c2ccccc21.

What is the InChIKey of iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine?

The InChIKey is SABWWLJWAVYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N2O.C25H16N3.Ir/c1-2-8-19(9-3-1)20-12-13-22-23-16-21(25-10-4-6-14-29-25)17-24(26-11-5-7-15-30-26)28(23)31-27(22)18-20;1-2-9-18(10-3-1)27-17-28(23-15-7-6-14-22(23)27)24-16-8-12-20-19-11-4-5-13-21(19)26-25(20)24;/h1-16,18H;1-9,11-17H;/q-1;-3;.

What are the key properties of iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine?

iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine has a molecular weight of 948.10 g/mol, XLogP of 13.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-(3-phenyl-2H-benzimidazol-2-id-1-yl)carbazol-9-ide;2-(7-phenyl-2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine is sourced from PubChem (CID 171438679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).