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

C53H30F6N4S — CID 155232445

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

2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 155232445) has the molecular formula C53H30F6N4S and a molecular weight of 868.91 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 155232445
• Molecular Formula: C53H30F6N4S
• Molecular Weight: 868.91 g/mol
• Exact Mass: 868.21
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: FC(F)(F)c1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C53H30F6N4S/c54-52(55,56)35-24-26-36(43(30-35)53(57,58)59)34-22-25-39-38-16-7-9-20-44(38)63(46(39)29-34)45-27-23-33(37-18-11-19-41-40-17-8-10-21-47(40)64-48(37)41)28-42(45)51-61-49(31-12-3-1-4-13-31)60-50(62-51)32-14-5-2-6-15-32/h1-30H
• InChIKey: WTPFGNKACRWJRU-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.91
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 155232445) is 2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

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

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is FC(F)(F)c1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C(F)(F)F)c1.

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

The InChIKey is WTPFGNKACRWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F6N4S/c54-52(55,56)35-24-26-36(43(30-35)53(57,58)59)34-22-25-39-38-16-7-9-20-44(38)63(46(39)29-34)45-27-23-33(37-18-11-19-41-40-17-8-10-21-47(40)64-48(37)41)28-42(45)51-61-49(31-12-3-1-4-13-31)60-50(62-51)32-14-5-2-6-15-32/h1-30H.

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

2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 868.91 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 155232445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).