3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole

C52H32S — CID 118503677

About 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole

3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole (PubChem CID 118503677) has the molecular formula C52H32S and a molecular weight of 688.90 g/mol. Its IUPAC name is 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
• PubChem CID: 118503677
• Molecular Formula: C52H32S
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.22
• IUPAC Name: 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
• SMILES: c1cc(-c2ccc3c(c2)sc2cc4ccccc4cc23)cc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc23)c1
• InChI: InChI=1S/C52H32S/c1-2-11-36-28-40(25-22-33(36)10-1)34-20-23-35(24-21-34)51-44-16-5-7-18-46(44)52(47-19-8-6-17-45(47)51)42-15-9-14-37(29-42)41-26-27-43-48-30-38-12-3-4-13-39(38)31-50(48)53-49(43)32-41/h1-32H
• InChIKey: GYIGEJXKWRUWLE-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?

The IUPAC name of 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole (CID 118503677) is 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole.

What is the SMILES notation for 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?

The canonical SMILES for 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole is c1cc(-c2ccc3c(c2)sc2cc4ccccc4cc23)cc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc23)c1.

What is the InChIKey of 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?

The InChIKey is GYIGEJXKWRUWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32S/c1-2-11-36-28-40(25-22-33(36)10-1)34-20-23-35(24-21-34)51-44-16-5-7-18-46(44)52(47-19-8-6-17-45(47)51)42-15-9-14-37(29-42)41-26-27-43-48-30-38-12-3-4-13-39(38)31-50(48)53-49(43)32-41/h1-32H.

What are the key properties of 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole?

3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole has a molecular weight of 688.90 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 118503677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).