2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran

C46H26O2S — CID 176746333

About 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran

2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran (PubChem CID 176746333) has the molecular formula C46H26O2S and a molecular weight of 642.78 g/mol. Its IUPAC name is 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
• PubChem CID: 176746333
• Molecular Formula: C46H26O2S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.17
• IUPAC Name: 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran
• SMILES: c1ccc(-c2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)oc3cc4oc5ccccc5c4cc23)cc1
• InChI: InChI=1S/C46H26O2S/c1-2-12-27(13-3-1)44-37-25-36-29-14-8-10-20-38(29)47-39(36)26-40(37)48-46(44)45-34-18-6-4-16-32(34)43(33-17-5-7-19-35(33)45)28-22-23-31-30-15-9-11-21-41(30)49-42(31)24-28/h1-26H
• InChIKey: CFHDXQTYSSSEIU-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 26.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	14.01
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 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

The IUPAC name of 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran (CID 176746333) is 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran.

What is the SMILES notation for 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

The canonical SMILES for 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran is c1ccc(-c2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)oc3cc4oc5ccccc5c4cc23)cc1.

What is the InChIKey of 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

The InChIKey is CFHDXQTYSSSEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2S/c1-2-12-27(13-3-1)44-37-25-36-29-14-8-10-20-38(29)47-39(36)26-40(37)48-46(44)45-34-18-6-4-16-32(34)43(33-17-5-7-19-35(33)45)28-22-23-31-30-15-9-11-21-41(30)49-42(31)24-28/h1-26H.

What are the key properties of 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran?

2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran has a molecular weight of 642.78 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-dibenzothiophen-3-ylanthracen-9-yl)-3-phenyl-[1]benzofuro[6,5-b][1]benzofuran is sourced from PubChem (CID 176746333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).