3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran

C53H32OS — CID 176742443

About 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran

3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran (PubChem CID 176742443) has the molecular formula C53H32OS and a molecular weight of 716.91 g/mol. Its IUPAC name is 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran
• PubChem CID: 176742443
• Molecular Formula: C53H32OS
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.22
• IUPAC Name: 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3oc3ccc(-c4c5ccccc5c(-c5csc6ccccc56)c5ccccc45)cc32)cc1
• InChI: InChI=1S/C53H32OS/c1-3-15-34(16-4-1)53(35-17-5-2-6-18-35)45-25-13-11-24-42(45)51-46(53)29-28-41-43-31-33(27-30-47(43)54-52(41)51)49-37-20-7-9-22-39(37)50(40-23-10-8-21-38(40)49)44-32-55-48-26-14-12-19-36(44)48/h1-32H
• InChIKey: CICPLTWDDKUYMN-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	14.80
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-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran?

The IUPAC name of 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran (CID 176742443) is 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran.

What is the SMILES notation for 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran?

The canonical SMILES for 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran is c1ccc(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3oc3ccc(-c4c5ccccc5c(-c5csc6ccccc56)c5ccccc45)cc32)cc1.

What is the InChIKey of 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran?

The InChIKey is CICPLTWDDKUYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32OS/c1-3-15-34(16-4-1)53(35-17-5-2-6-18-35)45-25-13-11-24-42(45)51-46(53)29-28-41-43-31-33(27-30-47(43)54-52(41)51)49-37-20-7-9-22-39(37)50(40-23-10-8-21-38(40)49)44-32-55-48-26-14-12-19-36(44)48/h1-32H.

What are the key properties of 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran?

3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran has a molecular weight of 716.91 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(1-benzothiophen-3-yl)anthracen-9-yl]-7,7-diphenylfluoreno[4,3-b][1]benzofuran is sourced from PubChem (CID 176742443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).