3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole

C51H30N4OS — CID 166952314

About 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole

3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole (PubChem CID 166952314) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
• PubChem CID: 166952314
• Molecular Formula: C51H30N4OS
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.21
• IUPAC Name: 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C51H30N4OS/c1-3-13-31(14-4-1)49-52-50(54-51(53-49)41-22-12-21-40-38-18-8-10-24-46(38)57-48(40)41)33-25-27-37-39-20-11-19-35(47(39)56-45(37)30-33)32-26-28-44-42(29-32)36-17-7-9-23-43(36)55(44)34-15-5-2-6-16-34/h1-30H
• InChIKey: VEQOQYPXPWQXJX-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole?

The IUPAC name of 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole (CID 166952314) is 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole?

The InChIKey is VEQOQYPXPWQXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-3-13-31(14-4-1)49-52-50(54-51(53-49)41-22-12-21-40-38-18-8-10-24-46(38)57-48(40)41)33-25-27-37-39-20-11-19-35(47(39)56-45(37)30-33)32-26-28-44-42(29-32)36-17-7-9-23-43(36)55(44)34-15-5-2-6-16-34/h1-30H.

What are the key properties of 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole?

3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole has a molecular weight of 746.90 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 166952314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).