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

C48H32F3N9 — CID 153435087

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

3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole (PubChem CID 153435087) has the molecular formula C48H32F3N9 and a molecular weight of 791.84 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
• PubChem CID: 153435087
• Molecular Formula: C48H32F3N9
• Molecular Weight: 791.84 g/mol
• Exact Mass: 791.27
• IUPAC Name: 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c1
• InChI: InChI=1S/C48H32F3N9/c1-26-53-27(2)56-46(55-26)30-14-19-42-37(22-30)34-10-6-8-12-40(34)59(42)44-21-16-32(48(49,50)51)24-39(44)36-18-17-33(52-5)25-45(36)60-41-13-9-7-11-35(41)38-23-31(15-20-43(38)60)47-57-28(3)54-29(4)58-47/h6-25H,1-4H3
• InChIKey: JPRITCXJHTYFAA-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 91.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.84
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole (CID 153435087) is 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole.

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

The canonical SMILES for 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole is [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c1.

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

The InChIKey is JPRITCXJHTYFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F3N9/c1-26-53-27(2)56-46(55-26)30-14-19-42-37(22-30)34-10-6-8-12-40(34)59(42)44-21-16-32(48(49,50)51)24-39(44)36-18-17-33(52-5)25-45(36)60-41-13-9-7-11-35(41)38-23-31(15-20-43(38)60)47-57-28(3)54-29(4)58-47/h6-25H,1-4H3.

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

3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole has a molecular weight of 791.84 g/mol, XLogP of 12.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 153435087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).