8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine

C₆₂H₄₀N₄O — CID 122487840

About 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine

8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 122487840) has the molecular formula C₆₂H₄₀N₄O and a molecular weight of 857.03 g/mol. Its IUPAC name is 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 122487840
• Molecular Formula: C₆₂H₄₀N₄O
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.32
• IUPAC Name: 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine
• SMILES: c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccc5)nc4)cc(-c4ccccc4-c4ccc(-c5ccc6oc7cccnc7c6c5)nc4)c3)cn2)cc1
• InChI: InChI=1S/C62H40N4O/c1-3-14-41(15-4-1)57-29-25-44(38-64-57)50-18-7-10-21-53(50)47-34-48(54-22-11-8-19-51(54)45-26-30-58(65-39-45)42-16-5-2-6-17-42)36-49(35-47)55-23-12-9-20-52(55)46-27-31-59(66-40-46)43-28-32-60-56(37-43)62-61(67-60)24-13-33-63-62/h1-40H
• InChIKey: BAEBUKAFDLNQBA-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine (CID 122487840) is 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine is c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccc5)nc4)cc(-c4ccccc4-c4ccc(-c5ccc6oc7cccnc7c6c5)nc4)c3)cn2)cc1.

What is the InChIKey of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

The InChIKey is BAEBUKAFDLNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4O/c1-3-14-41(15-4-1)57-29-25-44(38-64-57)50-18-7-10-21-53(50)47-34-48(54-22-11-8-19-51(54)45-26-30-58(65-39-45)42-16-5-2-6-17-42)36-49(35-47)55-23-12-9-20-52(55)46-27-31-59(66-40-46)43-28-32-60-56(37-43)62-61(67-60)24-13-33-63-62/h1-40H.

What are the key properties of 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 857.03 g/mol, XLogP of 16.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 122487840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122487840 — identifiers, structure, computed properties (public domain)

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