7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole

C48H30S — CID 164972796

About 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole

7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole (PubChem CID 164972796) has the molecular formula C48H30S and a molecular weight of 638.84 g/mol. Its IUPAC name is 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

• Compound Name: 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
• PubChem CID: 164972796
• Molecular Formula: C48H30S
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.21
• IUPAC Name: 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7c8ccccc8ccc7c56)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C48H30S/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)45-39-15-6-8-17-41(39)46(42-18-9-7-16-40(42)45)36-27-23-34(24-28-36)37-19-10-20-44-47(37)43-30-29-33-13-4-5-14-38(33)48(43)49-44/h1-30H
• InChIKey: JNJMWXCELVTMGY-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	14.18
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 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole?

The IUPAC name of 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole (CID 164972796) is 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole.

What is the SMILES notation for 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole?

The canonical SMILES for 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cccc6sc7c8ccccc8ccc7c56)cc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole?

The InChIKey is JNJMWXCELVTMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30S/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)45-39-15-6-8-17-41(39)46(42-18-9-7-16-40(42)45)36-27-23-34(24-28-36)37-19-10-20-44-47(37)43-30-29-33-13-4-5-14-38(33)48(43)49-44/h1-30H.

What are the key properties of 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole?

7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole has a molecular weight of 638.84 g/mol, XLogP of 14.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 164972796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).