9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole

C46H28S — CID 122426121

About 9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole

9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole (PubChem CID 122426121) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

• Compound Name: 9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
• PubChem CID: 122426121
• Molecular Formula: C46H28S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.19
• IUPAC Name: 9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccc6ccccc6c45)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C46H28S/c1-2-12-29(13-3-1)32-25-26-40(35-17-7-6-16-34(32)35)45-38-20-10-8-18-36(38)44(37-19-9-11-21-39(37)45)31-22-24-41-43(28-31)47-42-27-23-30-14-4-5-15-33(30)46(41)42/h1-28H
• InChIKey: XWFWEMPGSIUSHE-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole?

The IUPAC name of 9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole (CID 122426121) is 9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole.

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

The canonical SMILES for 9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccc6ccccc6c45)c4ccccc34)c3ccccc23)cc1.

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

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

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

9-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 122426121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).