1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran

C46H26O2S — CID 176742883

About 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran

1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran (PubChem CID 176742883) has the molecular formula C46H26O2S and a molecular weight of 642.78 g/mol. Its IUPAC name is 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran.

Molecular Properties

• Compound Name: 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran
• PubChem CID: 176742883
• Molecular Formula: C46H26O2S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.17
• IUPAC Name: 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran
• SMILES: c1ccc(-c2oc3ccc4oc5ccccc5c4c3c2-c2c3ccccc3c(-c3cccc4c3sc3ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C46H26O2S/c1-2-13-27(14-3-1)45-44(43-38(48-45)26-25-37-42(43)34-20-8-10-23-36(34)47-37)41-31-18-6-4-16-29(31)40(30-17-5-7-19-32(30)41)35-22-12-21-33-28-15-9-11-24-39(28)49-46(33)35/h1-26H
• InChIKey: PFJDURJSOLNHTK-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 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran?

The IUPAC name of 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran (CID 176742883) is 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran.

What is the SMILES notation for 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran?

The canonical SMILES for 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran is c1ccc(-c2oc3ccc4oc5ccccc5c4c3c2-c2c3ccccc3c(-c3cccc4c3sc3ccccc34)c3ccccc23)cc1.

What is the InChIKey of 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran?

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

What are the key properties of 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran?

1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][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 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-2-phenyl-[1]benzofuro[3,2-e][1]benzofuran is sourced from PubChem (CID 176742883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).