3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole

C64H37N3O2S — CID 168768597

About 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole

3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole (PubChem CID 168768597) has the molecular formula C64H37N3O2S and a molecular weight of 912.09 g/mol. Its IUPAC name is 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole
• PubChem CID: 168768597
• Molecular Formula: C64H37N3O2S
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.26
• IUPAC Name: 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4oc5ccc(-c6ccc7sc8cccc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)c8c7c6)cc5c34)n2)cc1
• InChI: InChI=1S/C64H37N3O2S/c1-3-13-38(14-4-1)64-65-52(42-25-29-47-46-18-8-10-22-56(46)69-59(47)36-42)37-53(66-64)48-20-11-23-58-62(48)50-33-39(27-31-57(50)68-58)40-28-32-60-51(34-40)63-44(19-12-24-61(63)70-60)41-26-30-55-49(35-41)45-17-7-9-21-54(45)67(55)43-15-5-2-6-16-43/h1-37H
• InChIKey: XADIJYDBFKSBFO-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 56.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole?

The IUPAC name of 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole (CID 168768597) is 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4oc5ccc(-c6ccc7sc8cccc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)c8c7c6)cc5c34)n2)cc1.

What is the InChIKey of 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole?

The InChIKey is XADIJYDBFKSBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N3O2S/c1-3-13-38(14-4-1)64-65-52(42-25-29-47-46-18-8-10-22-56(46)69-59(47)36-42)37-53(66-64)48-20-11-23-58-62(48)50-33-39(27-31-57(50)68-58)40-28-32-60-51(34-40)63-44(19-12-24-61(63)70-60)41-26-30-55-49(35-41)45-17-7-9-21-54(45)67(55)43-15-5-2-6-16-43/h1-37H.

What are the key properties of 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole?

3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole has a molecular weight of 912.09 g/mol, XLogP of 18.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole is sourced from PubChem (CID 168768597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).