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

C47H31F3N4 — CID 138486456

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole (PubChem CID 138486456) has the molecular formula C47H31F3N4 and a molecular weight of 708.79 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole
• PubChem CID: 138486456
• Molecular Formula: C47H31F3N4
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.25
• IUPAC Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole
• SMILES: Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5cccc(C(F)(F)F)c5)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)c1
• InChI: InChI=1S/C47H31F3N4/c1-30-12-10-17-33(26-30)34-22-24-40-39-20-8-9-21-42(39)54(43(40)28-34)37-23-25-38(35-18-11-19-36(27-35)47(48,49)50)41(29-37)46-52-44(31-13-4-2-5-14-31)51-45(53-46)32-15-6-3-7-16-32/h2-29H,1H3
• InChIKey: CDIFZUFIYXVYIU-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole (CID 138486456) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole.

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

The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole is Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5cccc(C(F)(F)F)c5)c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2)c1.

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

The InChIKey is CDIFZUFIYXVYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F3N4/c1-30-12-10-17-33(26-30)34-22-24-40-39-20-8-9-21-42(39)54(43(40)28-34)37-23-25-38(35-18-11-19-36(27-35)47(48,49)50)41(29-37)46-52-44(31-13-4-2-5-14-31)51-45(53-46)32-15-6-3-7-16-32/h2-29H,1H3.

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole has a molecular weight of 708.79 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole is sourced from PubChem (CID 138486456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).