8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole

C46H26N4OS — CID 171455546

About 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole

8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole (PubChem CID 171455546) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
• PubChem CID: 171455546
• Molecular Formula: C46H26N4OS
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.18
• IUPAC Name: 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
• SMILES: c1ccc(-c2nc3cc4sc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc8ccccc8c8ccccc78)n6)cccc5c4cc3o2)cc1
• InChI: InChI=1S/C46H26N4OS/c1-2-12-28(13-3-1)46-47-39-26-41-37(25-40(39)51-46)35-19-10-20-36(42(35)52-41)44-48-43(31-22-21-27-11-4-5-14-29(27)23-31)49-45(50-44)38-24-30-15-6-7-16-32(30)33-17-8-9-18-34(33)38/h1-26H
• InChIKey: HFCNJGMUZUESGX-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 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?

The IUPAC name of 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole (CID 171455546) is 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole.

What is the SMILES notation for 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?

The canonical SMILES for 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole is c1ccc(-c2nc3cc4sc5c(-c6nc(-c7ccc8ccccc8c7)nc(-c7cc8ccccc8c8ccccc78)n6)cccc5c4cc3o2)cc1.

What is the InChIKey of 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?

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

What are the key properties of 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?

8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-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 8-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole is sourced from PubChem (CID 171455546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).