6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium

C26H22IrN6O2 — CID 162457804

About 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium

6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium (PubChem CID 162457804) has the molecular formula C26H22IrN6O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium.

Molecular Properties

• Compound Name: 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium
• PubChem CID: 162457804
• Molecular Formula: C26H22IrN6O2
• Molecular Weight: 642.72 g/mol
• Exact Mass: 643.14
• IUPAC Name: 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium
• SMILES: C[N+]1=CC(c2cccc(N(C/[C-]=C/c3coc4ocnc34)c3ccccc3)n2)c2[n-]c[n+](C)c21.[Ir]
• InChI: InChI=1S/C26H22N6O2.Ir/c1-30-14-20(24-25(30)31(2)16-27-24)21-11-6-12-22(29-21)32(19-9-4-3-5-10-19)13-7-8-18-15-33-26-23(18)28-17-34-26;/h3-6,8-12,14-17,20H,13H2,1-2H3
• InChIKey: FWAMCCRCLZMPFY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 76.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium?

The IUPAC name of 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium (CID 162457804) is 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium.

What is the SMILES notation for 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium?

The canonical SMILES for 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium is C[N+]1=CC(c2cccc(N(C/[C-]=C/c3coc4ocnc34)c3ccccc3)n2)c2[n-]c[n+](C)c21.[Ir].

What is the InChIKey of 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium?

The InChIKey is FWAMCCRCLZMPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2.Ir/c1-30-14-20(24-25(30)31(2)16-27-24)21-11-6-12-22(29-21)32(19-9-4-3-5-10-19)13-7-8-18-15-33-26-23(18)28-17-34-26;/h3-6,8-12,14-17,20H,13H2,1-2H3;.

What are the key properties of 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium?

6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium has a molecular weight of 642.72 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dimethyl-6H-pyrrolo[2,3-d]imidazole-3,4-diium-1-id-6-yl)-N-(3-furo[3,2-d][1,3]oxazol-6-ylprop-2-enyl)-N-phenylpyridin-2-amine;iridium is sourced from PubChem (CID 162457804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).