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

C56H32OS2 — CID 174266350

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

9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 174266350) has the molecular formula C56H32OS2 and a molecular weight of 785.01 g/mol. Its IUPAC name is 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 174266350
• Molecular Formula: C56H32OS2
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.19
• IUPAC Name: 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: c1ccc(-c2sc3cc4c(cc3c2-c2ccccc2)sc2cccc(-c3c5ccccc5c(-c5ccc6c(c5)oc5c7ccccc7ccc65)c5ccccc35)c24)cc1
• InChI: InChI=1S/C56H32OS2/c1-3-15-34(16-4-1)52-45-31-49-46(32-50(45)59-56(52)35-17-5-2-6-18-35)54-44(24-13-25-48(54)58-49)53-41-22-11-9-20-39(41)51(40-21-10-12-23-42(40)53)36-27-28-38-43-29-26-33-14-7-8-19-37(33)55(43)57-47(38)30-36/h1-32H
• InChIKey: ZBFMAVUPYOYMRW-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 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 174266350) is 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is c1ccc(-c2sc3cc4c(cc3c2-c2ccccc2)sc2cccc(-c3c5ccccc5c(-c5ccc6c(c5)oc5c7ccccc7ccc65)c5ccccc35)c24)cc1.

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

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

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

9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-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 9-[10-(1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzothiol-5-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 174266350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).