9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran

C48H28OS — CID 122425921

About 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran

9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 122425921) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 122425921
• Molecular Formula: C48H28OS
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.19
• IUPAC Name: 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)oc5ccc7ccccc7c56)ccc34)c3ccccc23)cc1
• InChI: InChI=1S/C48H28OS/c1-2-11-30(12-3-1)46-37-14-6-8-16-39(37)47(40-17-9-7-15-38(40)46)33-20-23-36-35-22-18-32(27-44(35)50-45(36)28-33)31-19-24-41-43(26-31)49-42-25-21-29-10-4-5-13-34(29)48(41)42/h1-28H
• InChIKey: BTCUTVDWRBHQML-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 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran (CID 122425921) is 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)oc5ccc7ccccc7c56)ccc34)c3ccccc23)cc1.

What is the InChIKey of 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran?

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

What are the key properties of 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran?

9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-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 9-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 122425921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).