iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine

C53H42IrN4O-2 — CID 176754326

About iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine

iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine (PubChem CID 176754326) has the molecular formula C53H42IrN4O-2 and a molecular weight of 943.16 g/mol. Its IUPAC name is iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
• PubChem CID: 176754326
• Molecular Formula: C53H42IrN4O-2
• Molecular Weight: 943.16 g/mol
• Exact Mass: 943.30
• IUPAC Name: iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1N(c1ccccn1)c1[c-]ccc2c1oc1cc(C#N)ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C42H34N3O.C11H8N.Ir/c1-27(2)36-24-33(32-19-17-31(18-20-32)30-11-6-5-7-12-30)25-37(28(3)4)41(36)45(40-15-8-9-22-44-40)38-14-10-13-35-34-21-16-29(26-43)23-39(34)46-42(35)38;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-25,27-28H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: RMJYDTWHMVTRAT-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 65.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.16
LogP ≤ 5	14.25
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;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

The IUPAC name of iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine (CID 176754326) is iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine.

What is the SMILES notation for iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

The canonical SMILES for iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1N(c1ccccn1)c1[c-]ccc2c1oc1cc(C#N)ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

The InChIKey is RMJYDTWHMVTRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N3O.C11H8N.Ir/c1-27(2)36-24-33(32-19-17-31(18-20-32)30-11-6-5-7-12-30)25-37(28(3)4)41(36)45(40-15-8-9-22-44-40)38-14-10-13-35-34-21-16-29(26-43)23-39(34)46-42(35)38;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-25,27-28H,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine?

iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine has a molecular weight of 943.16 g/mol, XLogP of 14.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;6-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)-N-pyridin-2-ylanilino]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine is sourced from PubChem (CID 176754326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).