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

C46H27N5S2 — CID 147878529

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

2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole (PubChem CID 147878529) has the molecular formula C46H27N5S2 and a molecular weight of 713.89 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
• PubChem CID: 147878529
• Molecular Formula: C46H27N5S2
• Molecular Weight: 713.89 g/mol
• Exact Mass: 713.17
• IUPAC Name: 2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
• SMILES: c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4sc5cc(-c6nc7ccccc7n6-c6ccccc6)ccc5c34)n2)cc1
• InChI: InChI=1S/C46H27N5S2/c1-3-13-28(14-4-1)43-48-44(50-45(49-43)35-20-11-18-32-31-17-7-10-23-38(31)53-42(32)35)34-19-12-24-39-41(34)33-26-25-29(27-40(33)52-39)46-47-36-21-8-9-22-37(36)51(46)30-15-5-2-6-16-30/h1-27H
• InChIKey: HZZGZEXCMKHAGQ-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 56.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.89
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole (CID 147878529) is 2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole.

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

The canonical SMILES for 2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole is c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4sc5cc(-c6nc7ccccc7n6-c6ccccc6)ccc5c34)n2)cc1.

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

The InChIKey is HZZGZEXCMKHAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5S2/c1-3-13-28(14-4-1)43-48-44(50-45(49-43)35-20-11-18-32-31-17-7-10-23-38(31)53-42(32)35)34-19-12-24-39-41(34)33-26-25-29(27-40(33)52-39)46-47-36-21-8-9-22-37(36)51(46)30-15-5-2-6-16-30/h1-27H.

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

2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole has a molecular weight of 713.89 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 147878529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).