4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline

C55H33N3S — CID 157406402

About 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline

4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline (PubChem CID 157406402) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 157406402
• Molecular Formula: C55H33N3S
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.24
• IUPAC Name: 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc4c3nc(-c3cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c3)c3c5ccccc5sc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C55H33N3S/c1-3-15-34(16-4-1)48-33-49(57-55(56-48)35-17-5-2-6-18-35)44-26-14-27-46-53(44)58-52(51-45-25-11-12-28-50(45)59-54(46)51)38-20-13-19-36(31-38)37-29-30-43-41-23-8-7-21-39(41)40-22-9-10-24-42(40)47(43)32-37/h1-33H
• InChIKey: FUKFDUUSPZQGIG-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline (CID 157406402) is 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline.

What is the SMILES notation for 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?

The canonical SMILES for 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3cccc4c3nc(-c3cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c3)c3c5ccccc5sc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?

The InChIKey is FUKFDUUSPZQGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-3-15-34(16-4-1)48-33-49(57-55(56-48)35-17-5-2-6-18-35)44-26-14-27-46-53(44)58-52(51-45-25-11-12-28-50(45)59-54(46)51)38-20-13-19-36(31-38)37-29-30-43-41-23-8-7-21-39(41)40-22-9-10-24-42(40)47(43)32-37/h1-33H.

What are the key properties of 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline?

4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 767.96 g/mol, XLogP of 15.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-diphenylpyrimidin-4-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 157406402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).