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

C51H33F3N6 — CID 160692189

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

9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole (PubChem CID 160692189) has the molecular formula C51H33F3N6 and a molecular weight of 786.86 g/mol. Its IUPAC name is 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole
• PubChem CID: 160692189
• Molecular Formula: C51H33F3N6
• Molecular Weight: 786.86 g/mol
• Exact Mass: 786.27
• IUPAC Name: 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole
• SMILES: Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C51H33F3N6/c1-32-22-25-44-39(28-32)40-30-38(51(52,53)54)24-27-45(40)60(44)46-26-23-37(49-58-47(35-18-10-4-11-19-35)57-48(59-49)36-20-12-5-13-21-36)29-41(46)50-55-42(33-14-6-2-7-15-33)31-43(56-50)34-16-8-3-9-17-34/h2-31H,1H3
• InChIKey: FZKJEOHXHRWWSE-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.86
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole (CID 160692189) is 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole.

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

The canonical SMILES for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole is Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.

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

The InChIKey is FZKJEOHXHRWWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F3N6/c1-32-22-25-44-39(28-32)40-30-38(51(52,53)54)24-27-45(40)60(44)46-26-23-37(49-58-47(35-18-10-4-11-19-35)57-48(59-49)36-20-12-5-13-21-36)29-41(46)50-55-42(33-14-6-2-7-15-33)31-43(56-50)34-16-8-3-9-17-34/h2-31H,1H3.

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

9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole has a molecular weight of 786.86 g/mol, XLogP of 13.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole is sourced from PubChem (CID 160692189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).