5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C48H28N4S — CID 155018795

About 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 155018795) has the molecular formula C48H28N4S and a molecular weight of 692.85 g/mol. Its IUPAC name is 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• PubChem CID: 155018795
• Molecular Formula: C48H28N4S
• Molecular Weight: 692.85 g/mol
• Exact Mass: 692.20
• IUPAC Name: 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• SMILES: c1ccc(-c2nc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C48H28N4S/c1-2-13-29(14-3-1)45-50-46(52-47(51-45)32-25-26-37-35-19-5-4-17-33(35)34-18-6-7-20-36(34)41(37)28-32)31-16-12-15-30(27-31)44-39-22-9-8-21-38(39)43-40-23-10-11-24-42(40)53-48(43)49-44/h1-28H
• InChIKey: DJMCUTDRMNOYMI-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.85
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The IUPAC name of 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 155018795) is 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

What is the SMILES notation for 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The canonical SMILES for 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is c1ccc(-c2nc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The InChIKey is DJMCUTDRMNOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S/c1-2-13-29(14-3-1)45-50-46(52-47(51-45)32-25-26-37-35-19-5-4-17-33(35)34-18-6-7-20-36(34)41(37)28-32)31-16-12-15-30(27-31)44-39-22-9-8-21-38(39)43-40-23-10-11-24-42(40)53-48(43)49-44/h1-28H.

What are the key properties of 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 692.85 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 155018795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).