5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran

C44H26OS — CID 176744809

About 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran

5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran (PubChem CID 176744809) has the molecular formula C44H26OS and a molecular weight of 602.76 g/mol. Its IUPAC name is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran.

Molecular Properties

• Compound Name: 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran
• PubChem CID: 176744809
• Molecular Formula: C44H26OS
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.17
• IUPAC Name: 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran
• SMILES: c1ccc(-c2cc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4oc5ccccc5c4c3s2)cc1
• InChI: InChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-26-31-25-37(43-42(44(31)46-39)36-20-10-11-21-38(36)45-43)41-34-18-8-6-16-32(34)40(33-17-7-9-19-35(33)41)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H
• InChIKey: NVFKBNJXAHTNEB-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	13.26
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 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran?

The IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran (CID 176744809) is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran.

What is the SMILES notation for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran?

The canonical SMILES for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran is c1ccc(-c2cc3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c4oc5ccccc5c4c3s2)cc1.

What is the InChIKey of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran?

The InChIKey is NVFKBNJXAHTNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26OS/c1-2-13-28(14-3-1)39-26-31-25-37(43-42(44(31)46-39)36-20-10-11-21-38(36)45-43)41-34-18-8-6-16-32(34)40(33-17-7-9-19-35(33)41)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H.

What are the key properties of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran?

5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran has a molecular weight of 602.76 g/mol, XLogP of 13.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-phenyl-[1]benzothiolo[6,7-b][1]benzofuran is sourced from PubChem (CID 176744809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).