8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran

C50H28O2S — CID 176743215

About 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran

8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176743215) has the molecular formula C50H28O2S and a molecular weight of 692.84 g/mol. Its IUPAC name is 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran
• PubChem CID: 176743215
• Molecular Formula: C50H28O2S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.18
• IUPAC Name: 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran
• SMILES: c1ccc2cc(-c3coc4c3ccc3c5ccc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)cc5oc34)ccc2c1
• InChI: InChI=1S/C50H28O2S/c1-2-11-30-26-31(21-20-29(30)10-1)43-28-51-48-40(43)25-24-39-33-23-22-32(27-44(33)52-49(39)48)46-35-13-3-5-15-37(35)47(38-16-6-4-14-36(38)46)42-18-9-17-41-34-12-7-8-19-45(34)53-50(41)42/h1-28H
• InChIKey: ITACDCQDSFKWCO-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 26.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	15.16
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 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran?

The IUPAC name of 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran (CID 176743215) is 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran.

What is the SMILES notation for 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran?

The canonical SMILES for 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran is c1ccc2cc(-c3coc4c3ccc3c5ccc(-c6c7ccccc7c(-c7cccc8c7sc7ccccc78)c7ccccc67)cc5oc34)ccc2c1.

What is the InChIKey of 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran?

The InChIKey is ITACDCQDSFKWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O2S/c1-2-11-30-26-31(21-20-29(30)10-1)43-28-51-48-40(43)25-24-39-33-23-22-32(27-44(33)52-49(39)48)46-35-13-3-5-15-37(35)47(38-16-6-4-14-36(38)46)42-18-9-17-41-34-12-7-8-19-45(34)53-50(41)42/h1-28H.

What are the key properties of 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran?

8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran has a molecular weight of 692.84 g/mol, XLogP of 15.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(10-dibenzothiophen-4-ylanthracen-9-yl)-3-naphthalen-2-yl-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176743215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).