4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine

C45H25N3O2S — CID 142336432

About 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine

4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine (PubChem CID 142336432) has the molecular formula C45H25N3O2S and a molecular weight of 671.78 g/mol. Its IUPAC name is 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 142336432
• Molecular Formula: C45H25N3O2S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.17
• IUPAC Name: 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine
• SMILES: c1ccc(-c2ccc3oc4c(-c5cc(-c6ccnc7c6oc6ccccc67)cc(-c6ccnc7c6sc6ccccc67)c5)ccnc4c3c2)cc1
• InChI: InChI=1S/C45H25N3O2S/c1-2-8-26(9-3-1)27-14-15-38-36(25-27)41-44(50-38)32(17-20-47-41)29-22-28(31-16-19-46-40-34-10-4-6-12-37(34)49-43(31)40)23-30(24-29)33-18-21-48-42-35-11-5-7-13-39(35)51-45(33)42/h1-25H
• InChIKey: YRRNWLLGHKWWKK-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 64.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine (CID 142336432) is 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine is c1ccc(-c2ccc3oc4c(-c5cc(-c6ccnc7c6oc6ccccc67)cc(-c6ccnc7c6sc6ccccc67)c5)ccnc4c3c2)cc1.

What is the InChIKey of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine?

The InChIKey is YRRNWLLGHKWWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O2S/c1-2-8-26(9-3-1)27-14-15-38-36(25-27)41-44(50-38)32(17-20-47-41)29-22-28(31-16-19-46-40-34-10-4-6-12-37(34)49-43(31)40)23-30(24-29)33-18-21-48-42-35-11-5-7-13-39(35)51-45(33)42/h1-25H.

What are the key properties of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine?

4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine has a molecular weight of 671.78 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-([1]benzothiolo[3,2-b]pyridin-4-yl)phenyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 142336432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).