9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C50H28OS2 — CID 174266074

About 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 174266074) has the molecular formula C50H28OS2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 174266074
• Molecular Formula: C50H28OS2
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.16
• IUPAC Name: 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc(-c2cc3c(ccc4c3sc3cccc(-c5c6ccccc6c(-c6ccc7cc8oc9ccccc9c8cc7c6)c6ccccc56)c34)s2)cc1
• InChI: InChI=1S/C50H28OS2/c1-2-11-29(12-3-1)46-28-41-44(52-46)24-23-39-49-38(18-10-20-45(49)53-50(39)41)48-36-16-6-4-14-34(36)47(35-15-5-7-17-37(35)48)31-22-21-30-27-43-40(26-32(30)25-31)33-13-8-9-19-42(33)51-43/h1-28H
• InChIKey: KNECTHBAJJQYMD-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 13.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	15.63
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-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 174266074) is 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is c1ccc(-c2cc3c(ccc4c3sc3cccc(-c5c6ccccc6c(-c6ccc7cc8oc9ccccc9c8cc7c6)c6ccccc56)c34)s2)cc1.

What is the InChIKey of 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is KNECTHBAJJQYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28OS2/c1-2-11-29(12-3-1)46-28-41-44(52-46)24-23-39-49-38(18-10-20-45(49)53-50(39)41)48-36-16-6-4-14-34(36)47(35-15-5-7-17-37(35)48)31-22-21-30-27-43-40(26-32(30)25-31)33-13-8-9-19-42(33)51-43/h1-28H.

What are the key properties of 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 708.91 g/mol, XLogP of 15.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(2-phenyl-[1]benzothiolo[4,5-b][1]benzothiol-6-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 174266074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).