5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole

C52H30S2 — CID 122426213

About 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole

5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 122426213) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

• Compound Name: 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
• PubChem CID: 122426213
• Molecular Formula: C52H30S2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.18
• IUPAC Name: 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4cc(-c6cc7c8ccccc8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1
• InChI: InChI=1S/C52H30S2/c1-2-14-34-31(12-1)13-11-22-39(34)51-42-19-6-4-17-40(42)50(41-18-5-7-20-43(41)51)33-25-27-38-37-26-24-32(28-48(37)53-49(38)29-33)45-30-46-36-16-9-10-23-47(36)54-52(46)44-21-8-3-15-35(44)45/h1-30H
• InChIKey: FXHARIMBYCMNTM-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	16.04
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-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole?

The IUPAC name of 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole (CID 122426213) is 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole.

What is the SMILES notation for 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole?

The canonical SMILES for 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole is c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4cc(-c6cc7c8ccccc8sc7c7ccccc67)ccc45)c4ccccc34)cccc2c1.

What is the InChIKey of 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole?

The InChIKey is FXHARIMBYCMNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S2/c1-2-14-34-31(12-1)13-11-22-39(34)51-42-19-6-4-17-40(42)50(41-18-5-7-20-43(41)51)33-25-27-38-37-26-24-32(28-48(37)53-49(38)29-33)45-30-46-36-16-9-10-23-47(36)54-52(46)44-21-8-3-15-35(44)45/h1-30H.

What are the key properties of 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole?

5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole has a molecular weight of 718.95 g/mol, XLogP of 16.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophen-3-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 122426213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).