5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C56H32OS2 — CID 174266336

About 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 174266336) has the molecular formula C56H32OS2 and a molecular weight of 785.01 g/mol. Its IUPAC name is 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 174266336
• Molecular Formula: C56H32OS2
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.19
• IUPAC Name: 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc(-c2sc3c(ccc4c5cc(-c6c7ccccc7c(-c7cc8oc9ccccc9c8c8ccccc78)c7ccccc67)ccc5sc43)c2-c2ccccc2)cc1
• InChI: InChI=1S/C56H32OS2/c1-3-15-33(16-4-1)51-44-29-28-42-45-31-35(27-30-49(45)58-55(42)56(44)59-54(51)34-17-5-2-6-18-34)50-38-21-9-11-23-40(38)52(41-24-12-10-22-39(41)50)46-32-48-53(37-20-8-7-19-36(37)46)43-25-13-14-26-47(43)57-48/h1-32H
• InChIKey: BQGWJRZUTZXHBF-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 13.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	17.30
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 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 174266336) is 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is c1ccc(-c2sc3c(ccc4c5cc(-c6c7ccccc7c(-c7cc8oc9ccccc9c8c8ccccc78)c7ccccc67)ccc5sc43)c2-c2ccccc2)cc1.

What is the InChIKey of 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The InChIKey is BQGWJRZUTZXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32OS2/c1-3-15-33(16-4-1)51-44-29-28-42-45-31-35(27-30-49(45)58-55(42)56(44)59-54(51)34-17-5-2-6-18-34)50-38-21-9-11-23-40(38)52(41-24-12-10-22-39(41)50)46-32-48-53(37-20-8-7-19-36(37)46)43-25-13-14-26-47(43)57-48/h1-32H.

What are the key properties of 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 785.01 g/mol, XLogP of 17.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-(2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiol-7-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 174266336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).