3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole

C64H38N4O2 — CID 168768540

About 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole

3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole (PubChem CID 168768540) has the molecular formula C64H38N4O2 and a molecular weight of 895.03 g/mol. Its IUPAC name is 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
• PubChem CID: 168768540
• Molecular Formula: C64H38N4O2
• Molecular Weight: 895.03 g/mol
• Exact Mass: 894.30
• IUPAC Name: 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccc8c9ccccc9n(-c9ccccc9)c8c6n7-c6ccccc6)cc5c34)n2)cc1
• InChI: InChI=1S/C64H38N4O2/c1-4-15-39(16-5-1)64-65-53(42-27-30-47-46-22-11-13-25-57(46)70-60(47)37-42)38-54(66-64)50-23-14-26-59-61(50)52-36-41(29-34-58(52)69-59)40-28-33-56-51(35-40)49-32-31-48-45-21-10-12-24-55(45)67(43-17-6-2-7-18-43)62(48)63(49)68(56)44-19-8-3-9-20-44/h1-38H
• InChIKey: JQEHEPLUNJDIEX-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 61.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.03
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?

The IUPAC name of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole (CID 168768540) is 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole.

What is the SMILES notation for 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?

The canonical SMILES for 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccc8c9ccccc9n(-c9ccccc9)c8c6n7-c6ccccc6)cc5c34)n2)cc1.

What is the InChIKey of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?

The InChIKey is JQEHEPLUNJDIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4O2/c1-4-15-39(16-5-1)64-65-53(42-27-30-47-46-22-11-13-25-57(46)70-60(47)37-42)38-54(66-64)50-23-14-26-59-61(50)52-36-41(29-34-58(52)69-59)40-28-33-56-51(35-40)49-32-31-48-45-21-10-12-24-55(45)67(43-17-6-2-7-18-43)62(48)63(49)68(56)44-19-8-3-9-20-44/h1-38H.

What are the key properties of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole?

3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole has a molecular weight of 895.03 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]-11,12-diphenylindolo[2,3-a]carbazole is sourced from PubChem (CID 168768540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).