iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine

C46H32IrN2O-2 — CID 172506787

About iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 172506787) has the molecular formula C46H32IrN2O-2 and a molecular weight of 820.99 g/mol. Its IUPAC name is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine
• PubChem CID: 172506787
• Molecular Formula: C46H32IrN2O-2
• Molecular Weight: 820.99 g/mol
• Exact Mass: 821.22
• IUPAC Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine
• SMILES: Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].[c-]1cc(-c2cccc3c2ccc2oc4ccccc4c23)cc(-c2ccccc2)c1-c1ccccn1
• InChI: InChI=1S/C33H20NO.C13H12N.Ir/c1-2-9-22(10-3-1)29-21-23(16-17-26(29)30-14-6-7-20-34-30)24-12-8-13-27-25(24)18-19-32-33(27)28-11-4-5-15-31(28)35-32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-16,18-21H;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: PORKWHYCLSREGI-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.99
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine?

The IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine (CID 172506787) is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].[c-]1cc(-c2cccc3c2ccc2oc4ccccc4c23)cc(-c2ccccc2)c1-c1ccccn1.

What is the InChIKey of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine?

The InChIKey is PORKWHYCLSREGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20NO.C13H12N.Ir/c1-2-9-22(10-3-1)29-21-23(16-17-26(29)30-14-6-7-20-34-30)24-12-8-13-27-25(24)18-19-32-33(27)28-11-4-5-15-31(28)35-32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-16,18-21H;3-6,8-9H,1-2H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine?

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 820.99 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(4-naphtho[2,1-b][1]benzofuran-4-yl-2-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 172506787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).