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

C43H25N5S2 — CID 159565048

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

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 159565048) has the molecular formula C43H25N5S2 and a molecular weight of 675.84 g/mol. Its IUPAC name is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 159565048
• Molecular Formula: C43H25N5S2
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.16
• IUPAC Name: 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)ccc34)n2)cc1
• InChI: InChI=1S/C43H25N5S2/c1-4-13-26(14-5-1)40-44-36(39-37(45-40)32-19-10-11-22-34(32)49-39)29-23-24-30-31-20-12-21-33(38(31)50-35(30)25-29)43-47-41(27-15-6-2-7-16-27)46-42(48-43)28-17-8-3-9-18-28/h1-25H
• InChIKey: AHDVIOPETPWVIE-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 159565048) is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)ccc34)n2)cc1.

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

The InChIKey is AHDVIOPETPWVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5S2/c1-4-13-26(14-5-1)40-44-36(39-37(45-40)32-19-10-11-22-34(32)49-39)29-23-24-30-31-20-12-21-33(38(31)50-35(30)25-29)43-47-41(27-15-6-2-7-16-27)46-42(48-43)28-17-8-3-9-18-28/h1-25H.

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

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 675.84 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 159565048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).