3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran

C40H22O2S — CID 176746012

About 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran

3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176746012) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
• PubChem CID: 176746012
• Molecular Formula: C40H22O2S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.13
• IUPAC Name: 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran
• SMILES: c1ccc2c(c1)oc1c2ccc2c(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc34)coc21
• InChI: InChI=1S/C40H22O2S/c1-3-13-28-26(11-1)37(23-17-20-36-32(21-23)25-10-6-8-16-35(25)43-36)27-12-2-4-14-29(27)38(28)33-22-41-39-31(33)19-18-30-24-9-5-7-15-34(24)42-40(30)39/h1-22H
• InChIKey: NIZZHIBRYOWDFI-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 26.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

The IUPAC name of 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran (CID 176746012) is 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran.

What is the SMILES notation for 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

The canonical SMILES for 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran is c1ccc2c(c1)oc1c2ccc2c(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc34)coc21.

What is the InChIKey of 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

The InChIKey is NIZZHIBRYOWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O2S/c1-3-13-28-26(11-1)37(23-17-20-36-32(21-23)25-10-6-8-16-35(25)43-36)27-12-2-4-14-29(27)38(28)33-22-41-39-31(33)19-18-30-24-9-5-7-15-34(24)42-40(30)39/h1-22H.

What are the key properties of 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran?

3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran has a molecular weight of 566.68 g/mol, XLogP of 12.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(10-dibenzothiophen-2-ylanthracen-9-yl)-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176746012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).