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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole

C55H38F3N9 — CID 159166339

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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 159166339) has the molecular formula C55H38F3N9 and a molecular weight of 881.97 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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
• PubChem CID: 159166339
• Molecular Formula: C55H38F3N9
• Molecular Weight: 881.97 g/mol
• Exact Mass: 881.32
• 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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(-c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c1
• InChI: InChI=1S/C55H38F3N9/c1-30-25-38(55(56,57)58)18-20-40(30)35-15-21-51(66-47-13-9-7-11-41(47)43-27-36(16-22-49(43)66)53-62-31(2)60-32(3)63-53)45(26-35)46-29-39(59-6)19-24-52(46)67-48-14-10-8-12-42(48)44-28-37(17-23-50(44)67)54-64-33(4)61-34(5)65-54/h7-29H,1-5H3
• InChIKey: MMQGIOVWBHOIQA-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 91.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.97
LogP ≤ 5	14.03
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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole (CID 159166339) 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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(-c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?

The InChIKey is MMQGIOVWBHOIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F3N9/c1-30-25-38(55(56,57)58)18-20-40(30)35-15-21-51(66-47-13-9-7-11-41(47)43-27-36(16-22-49(43)66)53-62-31(2)60-32(3)63-53)45(26-35)46-29-39(59-6)19-24-52(46)67-48-14-10-8-12-42(48)44-28-37(17-23-50(44)67)54-64-33(4)61-34(5)65-54/h7-29H,1-5H3.

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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 881.97 g/mol, XLogP of 14.03, 6 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]-5-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 159166339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).