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

C52H30OS — CID 122426185

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

3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran (PubChem CID 122426185) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran.

Molecular Properties

• Compound Name: 3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran
• PubChem CID: 122426185
• Molecular Formula: C52H30OS
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.20
• IUPAC Name: 3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc(-c6cc7sc8ccccc8c7c7ccccc67)ccc45)c4ccccc34)cccc2c1
• InChI: InChI=1S/C52H30OS/c1-2-14-34-31(12-1)13-11-22-38(34)51-42-19-7-5-17-40(42)50(41-18-6-8-20-43(41)51)33-25-27-37-36-26-24-32(28-46(36)53-47(37)29-33)45-30-49-52(39-16-4-3-15-35(39)45)44-21-9-10-23-48(44)54-49/h1-30H
• InChIKey: MOVOAMWCINXVLS-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	15.57
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-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran?

The IUPAC name of 3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran (CID 122426185) is 3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran.

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

The canonical SMILES for 3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran is c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc(-c6cc7sc8ccccc8c7c7ccccc67)ccc45)c4ccccc34)cccc2c1.

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

The InChIKey is MOVOAMWCINXVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-14-34-31(12-1)13-11-22-38(34)51-42-19-7-5-17-40(42)50(41-18-6-8-20-43(41)51)33-25-27-37-36-26-24-32(28-46(36)53-47(37)29-33)45-30-49-52(39-16-4-3-15-35(39)45)44-21-9-10-23-48(44)54-49/h1-30H.

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

3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran has a molecular weight of 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(10-naphthalen-1-ylanthracen-9-yl)-7-naphtho[2,1-b][1]benzothiol-5-yldibenzofuran is sourced from PubChem (CID 122426185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).