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

C50H30OS — CID 176743908

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

6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran (PubChem CID 176743908) has the molecular formula C50H30OS and a molecular weight of 678.86 g/mol. Its IUPAC name is 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran
• PubChem CID: 176743908
• Molecular Formula: C50H30OS
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.20
• IUPAC Name: 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran
• SMILES: c1ccc(-c2sc3cc4c(cc3c2-c2ccccc2)oc2ccc(-c3c5ccccc5c(-c5cccc6ccccc56)c5ccccc35)cc24)cc1
• InChI: InChI=1S/C50H30OS/c1-3-15-32(16-4-1)48-43-29-45-42(30-46(43)52-50(48)33-17-5-2-6-18-33)41-28-34(26-27-44(41)51-45)47-37-21-9-11-23-39(37)49(40-24-12-10-22-38(40)47)36-25-13-19-31-14-7-8-20-35(31)36/h1-30H
• InChIKey: DGFDODXSMBSZLU-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	14.93
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 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran?

The IUPAC name of 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran (CID 176743908) is 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran.

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

The canonical SMILES for 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran is c1ccc(-c2sc3cc4c(cc3c2-c2ccccc2)oc2ccc(-c3c5ccccc5c(-c5cccc6ccccc56)c5ccccc35)cc24)cc1.

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

The InChIKey is DGFDODXSMBSZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30OS/c1-3-15-32(16-4-1)48-43-29-45-42(30-46(43)52-50(48)33-17-5-2-6-18-33)41-28-34(26-27-44(41)51-45)47-37-21-9-11-23-39(37)49(40-24-12-10-22-38(40)47)36-25-13-19-31-14-7-8-20-35(31)36/h1-30H.

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

6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran has a molecular weight of 678.86 g/mol, XLogP of 14.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(10-naphthalen-1-ylanthracen-9-yl)-1,2-diphenyl-[1]benzothiolo[5,6-b][1]benzofuran is sourced from PubChem (CID 176743908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).