4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine

C55H32N6O2 — CID 142592796

About 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine

4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142592796) has the molecular formula C55H32N6O2 and a molecular weight of 808.90 g/mol. Its IUPAC name is 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 142592796
• Molecular Formula: C55H32N6O2
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.26
• IUPAC Name: 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc7c6oc6ccccc67)cccc5c34)n2)cc1
• InChI: InChI=1S/C55H32N6O2/c1-4-16-33(17-5-1)52-58-53(34-18-6-2-7-19-34)60-55(59-52)41-25-15-29-46-47(41)40-24-14-26-42(50(40)63-46)49-51-48(39-23-11-13-28-45(39)62-51)56-54(57-49)35-30-31-38-37-22-10-12-27-43(37)61(44(38)32-35)36-20-8-3-9-21-36/h1-32H
• InChIKey: CIJFFEBZJWKQKM-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 95.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.90
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 142592796) is 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6nc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)nc7c6oc6ccccc67)cccc5c34)n2)cc1.

What is the InChIKey of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is CIJFFEBZJWKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6O2/c1-4-16-33(17-5-1)52-58-53(34-18-6-2-7-19-34)60-55(59-52)41-25-15-29-46-47(41)40-24-14-26-42(50(40)63-46)49-51-48(39-23-11-13-28-45(39)62-51)56-54(57-49)35-30-31-38-37-22-10-12-27-43(37)61(44(38)32-35)36-20-8-3-9-21-36/h1-32H.

What are the key properties of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 808.90 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142592796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).