9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole

C55H40F2N4 — CID 138566209

About 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole

9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole (PubChem CID 138566209) has the molecular formula C55H40F2N4 and a molecular weight of 794.95 g/mol. Its IUPAC name is 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole
• PubChem CID: 138566209
• Molecular Formula: C55H40F2N4
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.32
• IUPAC Name: 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole
• SMILES: Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4cc(-c5c(F)cccc5F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C55H40F2N4/c1-33-24-34(2)27-42(26-33)39-18-21-44-45-22-19-40(43-28-35(3)25-36(4)29-43)31-50(45)61(49(44)30-39)51-32-41(52-47(56)16-11-17-48(52)57)20-23-46(51)55-59-53(37-12-7-5-8-13-37)58-54(60-55)38-14-9-6-10-15-38/h5-32H,1-4H3
• InChIKey: WYGXAUQVJUSFQR-UHFFFAOYSA-N
• XLogP: 14.48
• 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	794.95
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole?

The IUPAC name of 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole (CID 138566209) is 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole.

What is the SMILES notation for 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole?

The canonical SMILES for 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole is Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4cc(-c5c(F)cccc5F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

What is the InChIKey of 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole?

The InChIKey is WYGXAUQVJUSFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F2N4/c1-33-24-34(2)27-42(26-33)39-18-21-44-45-22-19-40(43-28-35(3)25-36(4)29-43)31-50(45)61(49(44)30-39)51-32-41(52-47(56)16-11-17-48(52)57)20-23-46(51)55-59-53(37-12-7-5-8-13-37)58-54(60-55)38-14-9-6-10-15-38/h5-32H,1-4H3.

What are the key properties of 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole?

9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole has a molecular weight of 794.95 g/mol, XLogP of 14.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole is sourced from PubChem (CID 138566209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).