tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)

C83H55Ir3N9O3-6 — CID 157069871

About tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)

tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide) (PubChem CID 157069871) has the molecular formula C83H55Ir3N9O3-6 and a molecular weight of 1806.08 g/mol. Its IUPAC name is tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide).

Molecular Properties

• Compound Name: tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)
• PubChem CID: 157069871
• Molecular Formula: C83H55Ir3N9O3-6
• Molecular Weight: 1806.08 g/mol
• Exact Mass: 1807.35
• IUPAC Name: tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)
• SMILES: Cc1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/3C16H9N2O.2C12H10N.C11H8N.3Ir/c3*1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h3*1-5,7-10H;2-7,9H,1H3;2-5,7-9H,1H3;1-6,8-9H;;;/q6*-1;;;/i;;;;1D3
• InChIKey: MEVGJFFRBAPRPC-RPJBSSDTSA-N
• XLogP: 19.79
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.08
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)?

The IUPAC name of tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide) (CID 157069871) is tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide).

What is the SMILES notation for tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)?

The canonical SMILES for tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide) is Cc1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)?

The InChIKey is MEVGJFFRBAPRPC-RPJBSSDTSA-N. The full InChI is InChI=1S/3C16H9N2O.2C12H10N.C11H8N.3Ir/c3*1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h3*1-5,7-10H;2-7,9H,1H3;2-5,7-9H,1H3;1-6,8-9H;;;/q6*-1;;;/i;;;;1D3;;;;.

What are the key properties of tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide)?

tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide) has a molecular weight of 1806.08 g/mol, XLogP of 19.79, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);2-methyl-6-phenylpyridine;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;tris(8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide) is sourced from PubChem (CID 157069871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).