9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C56H32OS2 — CID 174266357

About 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 174266357) has the molecular formula C56H32OS2 and a molecular weight of 785.01 g/mol. Its IUPAC name is 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 174266357
• Molecular Formula: C56H32OS2
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.19
• IUPAC Name: 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc(-c2sc3c(ccc4sc5cc(-c6c7ccccc7c(-c7ccc8c(c7)oc7ccc9ccccc9c78)c7ccccc67)ccc5c43)c2-c2ccccc2)cc1
• InChI: InChI=1S/C56H32OS2/c1-3-14-34(15-4-1)52-45-28-30-48-54(56(45)59-55(52)35-16-5-2-6-17-35)44-27-24-37(32-49(44)58-48)51-41-21-11-9-19-39(41)50(40-20-10-12-22-42(40)51)36-23-26-43-47(31-36)57-46-29-25-33-13-7-8-18-38(33)53(43)46/h1-32H
• InChIKey: JGEJGWSEWHKXAM-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-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 174266357) is 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is c1ccc(-c2sc3c(ccc4sc5cc(-c6c7ccccc7c(-c7ccc8c(c7)oc7ccc9ccccc9c78)c7ccccc67)ccc5c43)c2-c2ccccc2)cc1.

What is the InChIKey of 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

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

What are the key properties of 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-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 9-[10-(2,3-diphenyl-[1]benzothiolo[2,3-g][1]benzothiol-8-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 174266357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).