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

C55H41FN4 — CID 138549722

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

3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole (PubChem CID 138549722) has the molecular formula C55H41FN4 and a molecular weight of 776.96 g/mol. Its IUPAC name is 3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole
• PubChem CID: 138549722
• Molecular Formula: C55H41FN4
• Molecular Weight: 776.96 g/mol
• Exact Mass: 776.33
• IUPAC Name: 3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole
• SMILES: Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(-c3cccc(F)c3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C55H41FN4/c1-34-24-35(2)27-44(26-34)41-19-22-50-48(31-41)49-32-42(45-28-36(3)25-37(4)29-45)20-23-51(49)60(50)52-33-43(40-16-11-17-46(56)30-40)18-21-47(52)55-58-53(38-12-7-5-8-13-38)57-54(59-55)39-14-9-6-10-15-39/h5-33H,1-4H3
• InChIKey: HWMVNEIIGZTJDX-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.96
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole (CID 138549722) is 3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole.

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

The canonical SMILES for 3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole is Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)ccc2n3-c2cc(-c3cccc(F)c3)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is HWMVNEIIGZTJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41FN4/c1-34-24-35(2)27-44(26-34)41-19-22-50-48(31-41)49-32-42(45-28-36(3)25-37(4)29-45)20-23-51(49)60(50)52-33-43(40-16-11-17-46(56)30-40)18-21-47(52)55-58-53(38-12-7-5-8-13-38)57-54(59-55)39-14-9-6-10-15-39/h5-33H,1-4H3.

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

3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole has a molecular weight of 776.96 g/mol, XLogP of 14.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis(3,5-dimethylphenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-fluorophenyl)phenyl]carbazole is sourced from PubChem (CID 138549722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).