1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran

C48H28OS — CID 176742988

About 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran

1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran (PubChem CID 176742988) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran
• PubChem CID: 176742988
• Molecular Formula: C48H28OS
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.19
• IUPAC Name: 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4cc5oc6ccccc6c5c5c(-c6cccc7ccccc67)csc45)c4ccccc34)cccc2c1
• InChI: InChI=1S/C48H28OS/c1-3-17-31-29(13-1)15-11-24-33(31)41-28-50-48-40(27-43-46(47(41)48)39-23-9-10-26-42(39)49-43)45-37-21-7-5-19-35(37)44(36-20-6-8-22-38(36)45)34-25-12-16-30-14-2-4-18-32(30)34/h1-28H
• InChIKey: BPYFAJHQBNCLGA-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

The IUPAC name of 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran (CID 176742988) is 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran.

What is the SMILES notation for 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

The canonical SMILES for 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran is c1ccc2c(-c3c4ccccc4c(-c4cc5oc6ccccc6c5c5c(-c6cccc7ccccc67)csc45)c4ccccc34)cccc2c1.

What is the InChIKey of 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

The InChIKey is BPYFAJHQBNCLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28OS/c1-3-17-31-29(13-1)15-11-24-33(31)41-28-50-48-40(27-43-46(47(41)48)39-23-9-10-26-42(39)49-43)45-37-21-7-5-19-35(37)44(36-20-6-8-22-38(36)45)34-25-12-16-30-14-2-4-18-32(30)34/h1-28H.

What are the key properties of 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran has a molecular weight of 652.82 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-1-yl-4-(10-naphthalen-1-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran is sourced from PubChem (CID 176742988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).