2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole

C52H33N5OS — CID 155356873

About 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole

2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole (PubChem CID 155356873) has the molecular formula C52H33N5OS and a molecular weight of 775.94 g/mol. Its IUPAC name is 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole
• PubChem CID: 155356873
• Molecular Formula: C52H33N5OS
• Molecular Weight: 775.94 g/mol
• Exact Mass: 775.24
• IUPAC Name: 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole
• SMILES: C1=Cc2c(sc3ccc(-c4nc5ccccc5n4-c4ccccc4)cc23)C(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)c2)C1
• InChI: InChI=1S/C52H33N5OS/c1-3-13-32(14-4-1)49-54-50(56-51(55-49)35-25-27-40-39-19-7-10-24-45(39)58-46(40)31-35)34-16-11-15-33(29-34)38-20-12-21-41-42-30-36(26-28-47(42)59-48(38)41)52-53-43-22-8-9-23-44(43)57(52)37-17-5-2-6-18-37/h1-19,21-31,38H,20H2
• InChIKey: QSYQYQKCZIBOPN-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.94
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole (CID 155356873) is 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole is C1=Cc2c(sc3ccc(-c4nc5ccccc5n4-c4ccccc4)cc23)C(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)c2)C1.

What is the InChIKey of 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole?

The InChIKey is QSYQYQKCZIBOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5OS/c1-3-13-32(14-4-1)49-54-50(56-51(55-49)35-25-27-40-39-19-7-10-24-45(39)58-46(40)31-35)34-16-11-15-33(29-34)38-20-12-21-41-42-30-36(26-28-47(42)59-48(38)41)52-53-43-22-8-9-23-44(43)57(52)37-17-5-2-6-18-37/h1-19,21-31,38H,20H2.

What are the key properties of 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole?

2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole has a molecular weight of 775.94 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 155356873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).