9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole

C50H31F3N6 — CID 137414604

About 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole (PubChem CID 137414604) has the molecular formula C50H31F3N6 and a molecular weight of 772.83 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole
• PubChem CID: 137414604
• Molecular Formula: C50H31F3N6
• Molecular Weight: 772.83 g/mol
• Exact Mass: 772.26
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole
• SMILES: FC(F)(F)c1ccc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C50H31F3N6/c51-50(52,53)37-26-27-39-38-23-13-14-24-43(38)59(45(39)30-37)44-28-25-36(48-54-41(32-15-5-1-6-16-32)31-42(55-48)33-17-7-2-8-18-33)29-40(44)49-57-46(34-19-9-3-10-20-34)56-47(58-49)35-21-11-4-12-22-35/h1-31H
• InChIKey: BWOJNEHBJDNNLT-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.83
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole (CID 137414604) is 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole.

What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole?

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole is FC(F)(F)c1ccc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole?

The InChIKey is BWOJNEHBJDNNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31F3N6/c51-50(52,53)37-26-27-39-38-23-13-14-24-43(38)59(45(39)30-37)44-28-25-36(48-54-41(32-15-5-1-6-16-32)31-42(55-48)33-17-7-2-8-18-33)29-40(44)49-57-46(34-19-9-3-10-20-34)56-47(58-49)35-21-11-4-12-22-35/h1-31H.

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole?

9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole has a molecular weight of 772.83 g/mol, XLogP of 12.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(trifluoromethyl)carbazole is sourced from PubChem (CID 137414604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).