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

C46H28S — CID 118503751

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

9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole (PubChem CID 118503751) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

• Compound Name: 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
• PubChem CID: 118503751
• Molecular Formula: C46H28S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.19
• IUPAC Name: 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
• SMILES: c1cc(-c2ccc3c(c2)sc2c4ccccc4ccc32)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
• InChI: InChI=1S/C46H28S/c1-2-12-31-26-35(21-20-29(31)10-1)45-40-18-7-5-16-38(40)44(39-17-6-8-19-41(39)45)34-14-9-13-32(27-34)33-23-24-37-42-25-22-30-11-3-4-15-36(30)46(42)47-43(37)28-33/h1-28H
• InChIKey: LBWIXRZGNCPLLD-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	13.67
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 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole?

The IUPAC name of 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole (CID 118503751) is 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole.

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

The canonical SMILES for 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole is c1cc(-c2ccc3c(c2)sc2c4ccccc4ccc32)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1.

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

The InChIKey is LBWIXRZGNCPLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-12-31-26-35(21-20-29(31)10-1)45-40-18-7-5-16-38(40)44(39-17-6-8-19-41(39)45)34-14-9-13-32(27-34)33-23-24-37-42-25-22-30-11-3-4-15-36(30)46(42)47-43(37)28-33/h1-28H.

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

9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole has a molecular weight of 612.80 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 118503751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).