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

C54H37F3N4 — CID 138486422

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

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole (PubChem CID 138486422) has the molecular formula C54H37F3N4 and a molecular weight of 798.91 g/mol. Its IUPAC name is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole
• PubChem CID: 138486422
• Molecular Formula: C54H37F3N4
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.30
• IUPAC Name: 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H37F3N4/c1-34-16-20-36(21-17-34)41-25-28-48-46(31-41)47-32-42(37-22-18-35(2)19-23-37)26-29-49(47)61(48)50-33-43(40-14-9-15-44(30-40)54(55,56)57)24-27-45(50)53-59-51(38-10-5-3-6-11-38)58-52(60-53)39-12-7-4-8-13-39/h3-33H,1-2H3
• InChIKey: TVFKVAFDANNBOK-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole (CID 138486422) is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole.

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

The canonical SMILES for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)ccc2n3-c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is TVFKVAFDANNBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37F3N4/c1-34-16-20-36(21-17-34)41-25-28-48-46(31-41)47-32-42(37-22-18-35(2)19-23-37)26-29-49(47)61(48)50-33-43(40-14-9-15-44(30-40)54(55,56)57)24-27-45(50)53-59-51(38-10-5-3-6-11-38)58-52(60-53)39-12-7-4-8-13-39/h3-33H,1-2H3.

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

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole has a molecular weight of 798.91 g/mol, XLogP of 14.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4-methylphenyl)carbazole is sourced from PubChem (CID 138486422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).