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

C52H30N2O2S — CID 90265559

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

8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 90265559) has the molecular formula C52H30N2O2S and a molecular weight of 746.89 g/mol. Its IUPAC name is 8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 90265559
• Molecular Formula: C52H30N2O2S
• Molecular Weight: 746.89 g/mol
• Exact Mass: 746.20
• IUPAC Name: 8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
• SMILES: c1cc(-c2cccc(-c3ccc4oc5cccnc5c4c3)c2)cc(-c2ccc3sc4ccc(-c5cccc(-c6ccc7oc8cccnc8c7c6)c5)cc4c3c2)c1
• InChI: InChI=1S/C52H30N2O2S/c1-6-31(24-33(8-1)37-14-18-45-43(29-37)51-47(55-45)12-4-22-53-51)32-7-2-10-35(25-32)39-16-20-49-41(27-39)42-28-40(17-21-50(42)57-49)36-11-3-9-34(26-36)38-15-19-46-44(30-38)52-48(56-46)13-5-23-54-52/h1-30H
• InChIKey: SROQMANUEIWYGB-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 52.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.89
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine (CID 90265559) is 8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine.

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

The canonical SMILES for 8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine is c1cc(-c2cccc(-c3ccc4oc5cccnc5c4c3)c2)cc(-c2ccc3sc4ccc(-c5cccc(-c6ccc7oc8cccnc8c7c6)c5)cc4c3c2)c1.

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

The InChIKey is SROQMANUEIWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O2S/c1-6-31(24-33(8-1)37-14-18-45-43(29-37)51-47(55-45)12-4-22-53-51)32-7-2-10-35(25-32)39-16-20-49-41(27-39)42-28-40(17-21-50(42)57-49)36-11-3-9-34(26-36)38-15-19-46-44(30-38)52-48(56-46)13-5-23-54-52/h1-30H.

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

8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 746.89 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[8-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90265559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).