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

C40H22O2S — CID 176745958

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

1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran (PubChem CID 176745958) has the molecular formula C40H22O2S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran.

Molecular Properties

• Compound Name: 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran
• PubChem CID: 176745958
• Molecular Formula: C40H22O2S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.13
• IUPAC Name: 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran
• SMILES: c1ccc2c(c1)oc1ccc3occ(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)c3c12
• InChI: InChI=1S/C40H22O2S/c1-3-13-26-24(11-1)36(30-17-9-16-28-23-10-6-8-19-35(23)43-40(28)30)25-12-2-4-14-27(25)37(26)31-22-41-33-20-21-34-38(39(31)33)29-15-5-7-18-32(29)42-34/h1-22H
• InChIKey: SWJMPFFZZNXVPF-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 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran?

The IUPAC name of 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran (CID 176745958) is 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran.

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

The canonical SMILES for 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran is c1ccc2c(c1)oc1ccc3occ(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)c3c12.

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

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

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

1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][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 1-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[3,2-e][1]benzofuran is sourced from PubChem (CID 176745958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).