2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C₄₄H₂₄F₃N₅S₂ — CID 155050470

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050470) has the molecular formula C₄₄H₂₄F₃N₅S₂ and a molecular weight of 743.84 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 155050470
• Molecular Formula: C₄₄H₂₄F₃N₅S₂
• Molecular Weight: 743.84 g/mol
• Exact Mass: 743.14
• IUPAC Name: 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: FC(F)(F)c1ccc(-c2nc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C44H24F3N5S2/c45-44(46,47)30-19-15-25(16-20-30)37-39-38(32-13-7-8-14-34(32)54-39)49-42(48-37)28-18-22-35-33(23-28)31-21-17-29(24-36(31)53-35)43-51-40(26-9-3-1-4-10-26)50-41(52-43)27-11-5-2-6-12-27/h1-24H
• InChIKey: XYYSVTGUMMVRSK-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.84
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155050470) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is FC(F)(F)c1ccc(-c2nc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is XYYSVTGUMMVRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5S2/c45-44(46,47)30-19-15-25(16-20-30)37-39-38(32-13-7-8-14-34(32)54-39)49-42(48-37)28-18-22-35-33(23-28)31-21-17-29(24-36(31)53-35)43-51-40(26-9-3-1-4-10-26)50-41(52-43)27-11-5-2-6-12-27/h1-24H.

What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 743.84 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155050470 — identifiers, structure, computed properties (public domain)

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