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

C78H47F6N9 — CID 155447054

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

9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 155447054) has the molecular formula C78H47F6N9 and a molecular weight of 1224.29 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• PubChem CID: 155447054
• Molecular Formula: C78H47F6N9
• Molecular Weight: 1224.29 g/mol
• Exact Mass: 1223.39
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• SMILES: FC(F)(F)c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C(F)(F)F)c1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C78H47F6N9/c79-77(80,81)63-37-21-19-35-57(63)61-45-56(66-47-65(48-23-7-1-8-24-48)85-70(86-66)49-25-9-2-10-26-49)46-62(58-36-20-22-38-64(58)78(82,83)84)69(61)93-67-41-39-54(75-89-71(50-27-11-3-12-28-50)87-72(90-75)51-29-13-4-14-30-51)43-59(67)60-44-55(40-42-68(60)93)76-91-73(52-31-15-5-16-32-52)88-74(92-76)53-33-17-6-18-34-53/h1-47H
• InChIKey: DYJYUGUPWBJHIT-UHFFFAOYSA-N
• XLogP: 20.32
• TPSA: 108.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.29
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (CID 155447054) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

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

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is FC(F)(F)c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C(F)(F)F)c1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

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

The InChIKey is DYJYUGUPWBJHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47F6N9/c79-77(80,81)63-37-21-19-35-57(63)61-45-56(66-47-65(48-23-7-1-8-24-48)85-70(86-66)49-25-9-2-10-26-49)46-62(58-36-20-22-38-64(58)78(82,83)84)69(61)93-67-41-39-54(75-89-71(50-27-11-3-12-28-50)87-72(90-75)51-29-13-4-14-30-51)43-59(67)60-44-55(40-42-68(60)93)76-91-73(52-31-15-5-16-32-52)88-74(92-76)53-33-17-6-18-34-53/h1-47H.

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

9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 1224.29 g/mol, XLogP of 20.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 155447054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).