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

C49H29N5OS — CID 154978236

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

2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978236) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978236
• Molecular Formula: C49H29N5OS
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.21
• IUPAC Name: 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4oc4cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c45)c3)n2)cc1
• InChI: InChI=1S/C49H29N5OS/c1-4-15-30(16-5-1)42-45-43(36-23-10-11-28-40(36)56-45)51-49(50-42)38-26-14-27-39-41(38)37-25-13-24-35(44(37)55-39)33-21-12-22-34(29-33)48-53-46(31-17-6-2-7-18-31)52-47(54-48)32-19-8-3-9-20-32/h1-29H
• InChIKey: MVFKTAXBSITJHC-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 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 154978236) is 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4oc4cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c45)c3)n2)cc1.

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

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

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

2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[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 2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).