3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

C40H24OS — CID 176745563

About 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran

3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (PubChem CID 176745563) has the molecular formula C40H24OS and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.

Molecular Properties

• Compound Name: 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
• PubChem CID: 176745563
• Molecular Formula: C40H24OS
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.15
• IUPAC Name: 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran
• SMILES: c1ccc(-c2c3ccccc3c(-c3oc4c(ccc5sc6ccccc6c54)c3-c3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C40H24OS/c1-3-13-25(14-4-1)35-27-17-7-9-19-29(27)37(30-20-10-8-18-28(30)35)40-36(26-15-5-2-6-16-26)32-23-24-34-38(39(32)41-40)31-21-11-12-22-33(31)42-34/h1-24H
• InChIKey: KSVYOUSYFZDCPB-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	12.11
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 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The IUPAC name of 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran (CID 176745563) is 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran.

What is the SMILES notation for 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The canonical SMILES for 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is c1ccc(-c2c3ccccc3c(-c3oc4c(ccc5sc6ccccc6c54)c3-c3ccccc3)c3ccccc23)cc1.

What is the InChIKey of 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

The InChIKey is KSVYOUSYFZDCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24OS/c1-3-13-25(14-4-1)35-27-17-7-9-19-29(27)37(30-20-10-8-18-28(30)35)40-36(26-15-5-2-6-16-26)32-23-24-34-38(39(32)41-40)31-21-11-12-22-33(31)42-34/h1-24H.

What are the key properties of 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran?

3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran has a molecular weight of 552.70 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-g][1]benzofuran is sourced from PubChem (CID 176745563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).