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

C46H28N2O2S — CID 90265589

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

8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 90265589) has the molecular formula C46H28N2O2S and a molecular weight of 672.81 g/mol. Its IUPAC name is 8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 90265589
• Molecular Formula: C46H28N2O2S
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.19
• IUPAC Name: 8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
• SMILES: c1cc(Sc2cccc(-c3cccc(-c4ccc5oc6cccnc6c5c4)c3)c2)cc(-c2cccc(-c3ccc4oc5cccnc5c4c3)c2)c1
• InChI: InChI=1S/C46H28N2O2S/c1-7-29(23-31(9-1)35-17-19-41-39(27-35)45-43(49-41)15-5-21-47-45)33-11-3-13-37(25-33)51-38-14-4-12-34(26-38)30-8-2-10-32(24-30)36-18-20-42-40(28-36)46-44(50-42)16-6-22-48-46/h1-28H
• InChIKey: NQCMVMLZTOHAHR-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 52.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine (CID 90265589) is 8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine.

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

The canonical SMILES for 8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine is c1cc(Sc2cccc(-c3cccc(-c4ccc5oc6cccnc6c5c4)c3)c2)cc(-c2cccc(-c3ccc4oc5cccnc5c4c3)c2)c1.

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

The InChIKey is NQCMVMLZTOHAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O2S/c1-7-29(23-31(9-1)35-17-19-41-39(27-35)45-43(49-41)15-5-21-47-45)33-11-3-13-37(25-33)51-38-14-4-12-34(26-38)30-8-2-10-32(24-30)36-18-20-42-40(28-36)46-44(50-42)16-6-22-48-46/h1-28H.

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

8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 672.81 g/mol, XLogP of 13.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[3-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90265589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).