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

C66H41F3N8 — CID 138555508

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

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 138555508) has the molecular formula C66H41F3N8 and a molecular weight of 1003.10 g/mol. Its IUPAC name is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• PubChem CID: 138555508
• Molecular Formula: C66H41F3N8
• Molecular Weight: 1003.10 g/mol
• Exact Mass: 1002.34
• IUPAC Name: 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• SMILES: FC(F)(F)c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C66H41F3N8/c67-66(68,69)49-38-52(56-40-54(42-21-7-1-8-22-42)70-61(72-56)44-25-11-3-12-26-44)60(53(39-49)57-41-55(43-23-9-2-10-24-43)71-62(73-57)45-27-13-4-14-28-45)77-58-34-20-19-33-50(58)51-37-48(35-36-59(51)77)65-75-63(46-29-15-5-16-30-46)74-64(76-65)47-31-17-6-18-32-47/h1-41H
• InChIKey: PAFPUZOVCLPYJX-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 95.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.10
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (CID 138555508) is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

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

The canonical SMILES for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is FC(F)(F)c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is PAFPUZOVCLPYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41F3N8/c67-66(68,69)49-38-52(56-40-54(42-21-7-1-8-22-42)70-61(72-56)44-25-11-3-12-26-44)60(53(39-49)57-41-55(43-23-9-2-10-24-43)71-62(73-57)45-27-13-4-14-28-45)77-58-34-20-19-33-50(58)51-37-48(35-36-59(51)77)65-75-63(46-29-15-5-16-30-46)74-64(76-65)47-31-17-6-18-32-47/h1-41H.

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

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 1003.10 g/mol, XLogP of 16.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 138555508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).