4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole

C46H26N4OS — CID 171455898

About 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole

4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171455898) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
• PubChem CID: 171455898
• Molecular Formula: C46H26N4OS
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.18
• IUPAC Name: 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
• SMILES: c1ccc(-c2nc3c(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6ccccc6c6ccccc56)n4)c4c(cc3o2)sc2ccccc24)cc1
• InChI: InChI=1S/C46H26N4OS/c1-2-13-28(14-3-1)46-47-42-37(51-46)26-39-40(35-20-10-11-21-38(35)52-39)41(42)45-49-43(31-23-22-27-12-4-5-15-29(27)24-31)48-44(50-45)36-25-30-16-6-7-17-32(30)33-18-8-9-19-34(33)36/h1-26H
• InChIKey: HCZNRYNPKYFWEI-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	12.51
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 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

The IUPAC name of 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171455898) is 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

What is the SMILES notation for 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

The canonical SMILES for 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2nc3c(-c4nc(-c5ccc6ccccc6c5)nc(-c5cc6ccccc6c6ccccc56)n4)c4c(cc3o2)sc2ccccc24)cc1.

What is the InChIKey of 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

The InChIKey is HCZNRYNPKYFWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c1-2-13-28(14-3-1)46-47-42-37(51-46)26-39-40(35-20-10-11-21-38(35)52-39)41(42)45-49-43(31-23-22-27-12-4-5-15-29(27)24-31)48-44(50-45)36-25-30-16-6-7-17-32(30)33-18-8-9-19-34(33)36/h1-26H.

What are the key properties of 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole?

4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 682.81 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171455898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).