5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine

C42H24N2O2 — CID 145009526

About 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine

5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine (PubChem CID 145009526) has the molecular formula C42H24N2O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine
• PubChem CID: 145009526
• Molecular Formula: C42H24N2O2
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.18
• IUPAC Name: 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine
• SMILES: c1ccc(-c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc7oc8c9ccccc9oc8c7c6)cc5c4c3)cn2)nc1
• InChI: InChI=1S/C42H24N2O2/c1-2-8-30-29(7-1)31-16-12-25(26-15-19-40-36(23-26)42-41(46-40)33-9-3-4-11-39(33)45-42)21-34(31)35-22-27(13-17-32(30)35)28-14-18-38(44-24-28)37-10-5-6-20-43-37/h1-24H
• InChIKey: DIDICAFZMGRRAH-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine?

The IUPAC name of 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine (CID 145009526) is 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine.

What is the SMILES notation for 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine?

The canonical SMILES for 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine is c1ccc(-c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc7oc8c9ccccc9oc8c7c6)cc5c4c3)cn2)nc1.

What is the InChIKey of 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine?

The InChIKey is DIDICAFZMGRRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O2/c1-2-8-30-29(7-1)31-16-12-25(26-15-19-40-36(23-26)42-41(46-40)33-9-3-4-11-39(33)45-42)21-34(31)35-22-27(13-17-32(30)35)28-14-18-38(44-24-28)37-10-5-6-20-43-37/h1-24H.

What are the key properties of 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine?

5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine has a molecular weight of 588.67 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[11-([1]benzofuro[3,2-b][1]benzofuran-3-yl)triphenylen-2-yl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 145009526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).