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

C55H34N6O — CID 142592812

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

4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142592812) has the molecular formula C55H34N6O and a molecular weight of 794.92 g/mol. Its IUPAC name is 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 142592812
• Molecular Formula: C55H34N6O
• Molecular Weight: 794.92 g/mol
• Exact Mass: 794.28
• IUPAC Name: 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)nc6c5oc5ccccc56)c4)cc3)n2)cc1
• InChI: InChI=1S/C55H34N6O/c1-4-15-36(16-5-1)52-58-53(37-17-6-2-7-18-37)60-54(59-52)38-29-27-35(28-30-38)39-19-14-20-40(33-39)49-51-50(45-24-11-13-26-48(45)62-51)57-55(56-49)41-31-32-44-43-23-10-12-25-46(43)61(47(44)34-41)42-21-8-3-9-22-42/h1-34H
• InChIKey: QGGLNWPUADPNJN-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.92
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 142592812) is 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)nc6c5oc5ccccc56)c4)cc3)n2)cc1.

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

The InChIKey is QGGLNWPUADPNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N6O/c1-4-15-36(16-5-1)52-58-53(37-17-6-2-7-18-37)60-54(59-52)38-29-27-35(28-30-38)39-19-14-20-40(33-39)49-51-50(45-24-11-13-26-48(45)62-51)57-55(56-49)41-31-32-44-43-23-10-12-25-46(43)61(47(44)34-41)42-21-8-3-9-22-42/h1-34H.

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

4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 794.92 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142592812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).