7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole

C36H22N4S — CID 126614324

About 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126614324) has the molecular formula C36H22N4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 126614324
• Molecular Formula: C36H22N4S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.16
• IUPAC Name: 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccc5sc(-c6ccccc6)nc5c4c4ccccc34)n2)cc1
• InChI: InChI=1S/C36H22N4S/c1-4-12-23(13-5-1)33-38-34(24-14-6-2-7-15-24)40-35(39-33)29-22-26-20-21-30-32(31(26)28-19-11-10-18-27(28)29)37-36(41-30)25-16-8-3-9-17-25/h1-22H
• InChIKey: PAXCUKQASCEVTI-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	9.46
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 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole (CID 126614324) is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole.

What is the SMILES notation for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

The canonical SMILES for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccc5sc(-c6ccccc6)nc5c4c4ccccc34)n2)cc1.

What is the InChIKey of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

The InChIKey is PAXCUKQASCEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S/c1-4-12-23(13-5-1)33-38-34(24-14-6-2-7-15-24)40-35(39-33)29-22-26-20-21-30-32(31(26)28-19-11-10-18-27(28)29)37-36(41-30)25-16-8-3-9-17-25/h1-22H.

What are the key properties of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole?

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 542.67 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126614324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).