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

C54H32N4S — CID 161309574

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

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 161309574) has the molecular formula C54H32N4S and a molecular weight of 768.95 g/mol. Its IUPAC name is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 161309574
• Molecular Formula: C54H32N4S
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.23
• IUPAC Name: 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c5sc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C54H32N4S/c1-3-14-33(15-4-1)52-56-53(34-16-5-2-6-17-34)58-54(57-52)38-19-13-18-37(30-38)50-49-44-24-11-12-25-48(44)59-51(49)46-32-36(27-29-47(46)55-50)35-26-28-43-41-22-8-7-20-39(41)40-21-9-10-23-42(40)45(43)31-35/h1-32H
• InChIKey: LNBCGZBIBLMRPU-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	14.58
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 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline (CID 161309574) is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline.

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

The canonical SMILES for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c5sc6ccccc6c45)c3)n2)cc1.

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

The InChIKey is LNBCGZBIBLMRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S/c1-3-14-33(15-4-1)52-56-53(34-16-5-2-6-17-34)58-54(57-52)38-19-13-18-37(30-38)50-49-44-24-11-12-25-48(44)59-51(49)46-32-36(27-29-47(46)55-50)35-26-28-43-41-22-8-7-20-39(41)40-21-9-10-23-42(40)45(43)31-35/h1-32H.

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

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 768.95 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 161309574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).