2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole

C52H30N4OS — CID 171456216

About 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole

2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole (PubChem CID 171456216) has the molecular formula C52H30N4OS and a molecular weight of 758.91 g/mol. Its IUPAC name is 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
• PubChem CID: 171456216
• Molecular Formula: C52H30N4OS
• Molecular Weight: 758.91 g/mol
• Exact Mass: 758.21
• IUPAC Name: 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4c5nc(-c6ccc7ccccc7c6)oc5cc5c4sc4ccccc45)n3)c2)cc1
• InChI: InChI=1S/C52H30N4OS/c1-2-13-31(14-3-1)34-18-12-19-36(27-34)49-54-50(43-29-35-17-6-7-20-38(35)39-21-8-9-22-40(39)43)56-51(55-49)46-47-44(30-42-41-23-10-11-24-45(41)58-48(42)46)57-52(53-47)37-26-25-32-15-4-5-16-33(32)28-37/h1-30H
• InChIKey: LPXAORQIPWSLPJ-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.91
LogP ≤ 5	14.18
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 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?

The IUPAC name of 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole (CID 171456216) is 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole.

What is the SMILES notation for 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?

The canonical SMILES for 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole is c1ccc(-c2cccc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4c5nc(-c6ccc7ccccc7c6)oc5cc5c4sc4ccccc45)n3)c2)cc1.

What is the InChIKey of 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?

The InChIKey is LPXAORQIPWSLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS/c1-2-13-31(14-3-1)34-18-12-19-36(27-34)49-54-50(43-29-35-17-6-7-20-38(35)39-21-8-9-22-40(39)43)56-51(55-49)46-47-44(30-42-41-23-10-11-24-45(41)58-48(42)46)57-52(53-47)37-26-25-32-15-4-5-16-33(32)28-37/h1-30H.

What are the key properties of 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole?

2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole has a molecular weight of 758.91 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-10-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole is sourced from PubChem (CID 171456216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).