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

C55H35N5O — CID 122628785

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

4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 122628785) has the molecular formula C55H35N5O and a molecular weight of 781.92 g/mol. Its IUPAC name is 4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 122628785
• Molecular Formula: C55H35N5O
• Molecular Weight: 781.92 g/mol
• Exact Mass: 781.28
• IUPAC Name: 4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8oc9ccccc9c78)c6)c5)c4)c3)n2)cc1
• InChI: InChI=1S/C55H35N5O/c1-4-16-36(17-5-1)51-56-50(49-47-30-10-11-31-48(47)61-55(49)60-51)45-28-14-26-43(34-45)41-24-12-22-39(32-41)40-23-13-25-42(33-40)44-27-15-29-46(35-44)54-58-52(37-18-6-2-7-19-37)57-53(59-54)38-20-8-3-9-21-38/h1-35H
• InChIKey: OKSWDBAWCOFZKA-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.92
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 122628785) is 4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc(-c8ccccc8)nc8oc9ccccc9c78)c6)c5)c4)c3)n2)cc1.

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

The InChIKey is OKSWDBAWCOFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5O/c1-4-16-36(17-5-1)51-56-50(49-47-30-10-11-31-48(47)61-55(49)60-51)45-28-14-26-43(34-45)41-24-12-22-39(32-41)40-23-13-25-42(33-40)44-27-15-29-46(35-44)54-58-52(37-18-6-2-7-19-37)57-53(59-54)38-20-8-3-9-21-38/h1-35H.

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

4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 781.92 g/mol, XLogP of 13.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 122628785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).