5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole

C47H29N5S — CID 153048382

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole (PubChem CID 153048382) has the molecular formula C47H29N5S and a molecular weight of 695.85 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole
• PubChem CID: 153048382
• Molecular Formula: C47H29N5S
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.21
• IUPAC Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc(-c6ccccc6)nc5c4)c(-c4nc5ccccc5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C47H29N5S/c1-4-14-30(15-5-1)44-50-45(31-16-6-2-7-17-31)52-46(51-44)34-24-26-35(33-25-27-42-41(29-33)49-47(53-42)32-18-8-3-9-19-32)39(28-34)43-38-22-11-10-20-36(38)37-21-12-13-23-40(37)48-43/h1-29H
• InChIKey: VHBLCLZSKRGPDD-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole?

The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole (CID 153048382) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole.

What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole?

The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc(-c6ccccc6)nc5c4)c(-c4nc5ccccc5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole?

The InChIKey is VHBLCLZSKRGPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S/c1-4-14-30(15-5-1)44-50-45(31-16-6-2-7-17-31)52-46(51-44)34-24-26-35(33-25-27-42-41(29-33)49-47(53-42)32-18-8-3-9-19-32)39(28-34)43-38-22-11-10-20-36(38)37-21-12-13-23-40(37)48-43/h1-29H.

What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole?

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole has a molecular weight of 695.85 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 153048382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).