2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole

C46H28N4OS — CID 148591128

About 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole

2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole (PubChem CID 148591128) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
• PubChem CID: 148591128
• Molecular Formula: C46H28N4OS
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.20
• IUPAC Name: 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6cccc(-c7nc8ccccc8o7)c6c45)n3)c2)cc1
• InChI: InChI=1S/C46H28N4OS/c1-4-14-29(15-5-1)32-26-33(30-16-6-2-7-17-30)28-34(27-32)44-48-43(31-18-8-3-9-19-31)49-45(50-44)35-20-12-24-39-41(35)42-36(21-13-25-40(42)52-39)46-47-37-22-10-11-23-38(37)51-46/h1-28H
• InChIKey: NAQUJBLYAGMALI-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole?

The IUPAC name of 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole (CID 148591128) is 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5sc6cccc(-c7nc8ccccc8o7)c6c45)n3)c2)cc1.

What is the InChIKey of 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole?

The InChIKey is NAQUJBLYAGMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-4-14-29(15-5-1)32-26-33(30-16-6-2-7-17-30)28-34(27-32)44-48-43(31-18-8-3-9-19-31)49-45(50-44)35-20-12-24-39-41(35)42-36(21-13-25-40(42)52-39)46-47-37-22-10-11-23-38(37)51-46/h1-28H.

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

2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole has a molecular weight of 684.82 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 148591128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).