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

C64H39F3N6 — CID 156509847

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

3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 156509847) has the molecular formula C64H39F3N6 and a molecular weight of 949.05 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole
• PubChem CID: 156509847
• Molecular Formula: C64H39F3N6
• Molecular Weight: 949.05 g/mol
• Exact Mass: 948.32
• IUPAC Name: 3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole
• SMILES: FC(F)(F)c1ccccc1-c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C64H39F3N6/c65-64(66,67)54-26-12-7-21-45(54)51-37-42(31-34-50(51)63-69-61(40-17-3-1-4-18-40)68-62(70-63)41-19-5-2-6-20-41)73-59-35-32-43(71-55-27-13-8-22-46(55)47-23-9-14-28-56(47)71)38-52(59)53-39-44(33-36-60(53)73)72-57-29-15-10-24-48(57)49-25-11-16-30-58(49)72/h1-39H
• InChIKey: WEHFGOGMAOJOLN-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.05
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole (CID 156509847) is 3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole is FC(F)(F)c1ccccc1-c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

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

The InChIKey is WEHFGOGMAOJOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39F3N6/c65-64(66,67)54-26-12-7-21-45(54)51-37-42(31-34-50(51)63-69-61(40-17-3-1-4-18-40)68-62(70-63)41-19-5-2-6-20-41)73-59-35-32-43(71-55-27-13-8-22-46(55)47-23-9-14-28-56(47)71)38-52(59)53-39-44(33-36-60(53)73)72-57-29-15-10-24-48(57)49-25-11-16-30-58(49)72/h1-39H.

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

3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 949.05 g/mol, XLogP of 16.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 156509847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).