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

C49H29N5OS — CID 153309597

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

4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 153309597) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 153309597
• Molecular Formula: C49H29N5OS
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.21
• IUPAC Name: 4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cc(-c6cccc(-c7nc(-c8ccccc8)nc8c7oc7ccccc78)c6)ccc5c34)n2)cc1
• InChI: InChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)46-50-43(45-44(51-46)36-22-10-11-24-39(36)55-45)35-21-12-20-33(28-35)34-26-27-37-41(29-34)56-40-25-13-23-38(42(37)40)49-53-47(31-16-6-2-7-17-31)52-48(54-49)32-18-8-3-9-19-32/h1-29H
• InChIKey: HVONEQSGYGZIOW-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 153309597) is 4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cc(-c6cccc(-c7nc(-c8ccccc8)nc8c7oc7ccccc78)c6)ccc5c34)n2)cc1.

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

The InChIKey is HVONEQSGYGZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)46-50-43(45-44(51-46)36-22-10-11-24-39(36)55-45)35-21-12-20-33(28-35)34-26-27-37-41(29-34)56-40-25-13-23-38(42(37)40)49-53-47(31-16-6-2-7-17-31)52-48(54-49)32-18-8-3-9-19-32/h1-29H.

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

4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 735.87 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 153309597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).