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

C55H33N5OS — CID 153196260

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

2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 153196260) has the molecular formula C55H33N5OS and a molecular weight of 811.97 g/mol. Its IUPAC name is 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 153196260
• Molecular Formula: C55H33N5OS
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.24
• IUPAC Name: 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc6c(c5)sc5cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c56)c4)nc4c3oc3ccccc34)c2)cc1
• InChI: InChI=1S/C55H33N5OS/c1-4-15-34(16-5-1)37-21-12-23-40(31-37)49-51-50(42-25-10-11-27-45(42)61-51)57-54(56-49)41-24-13-22-38(32-41)39-29-30-43-47(33-39)62-46-28-14-26-44(48(43)46)55-59-52(35-17-6-2-7-18-35)58-53(60-55)36-19-8-3-9-20-36/h1-33H
• InChIKey: WJALBUZTVWYQFW-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 153196260) is 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccc6c(c5)sc5cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c56)c4)nc4c3oc3ccccc34)c2)cc1.

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

The InChIKey is WJALBUZTVWYQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5OS/c1-4-15-34(16-5-1)37-21-12-23-40(31-37)49-51-50(42-25-10-11-27-45(42)61-51)57-54(56-49)41-24-13-22-38(32-41)39-29-30-43-47(33-39)62-46-28-14-26-44(48(43)46)55-59-52(35-17-6-2-7-18-35)58-53(60-55)36-19-8-3-9-20-36/h1-33H.

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

2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 811.97 g/mol, XLogP of 14.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 153196260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).