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

C40H24F9N5 — CID 159025625

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

3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (PubChem CID 159025625) has the molecular formula C40H24F9N5 and a molecular weight of 745.65 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• PubChem CID: 159025625
• Molecular Formula: C40H24F9N5
• Molecular Weight: 745.65 g/mol
• Exact Mass: 745.19
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1-c1nc(C)nc(C)n1
• InChI: InChI=1S/C40H24F9N5/c1-20-11-25(13-27(12-20)38(41,42)43)23-5-9-35-31(16-23)32-17-24(26-14-28(39(44,45)46)18-29(15-26)40(47,48)49)6-10-36(32)54(35)30-7-8-34(50-4)33(19-30)37-52-21(2)51-22(3)53-37/h5-19H,1-3H3
• InChIKey: XKQPDCJPCFSIRS-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.65
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (CID 159025625) is 3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

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

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is [C-]#[N+]c1ccc(-n2c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1-c1nc(C)nc(C)n1.

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

The InChIKey is XKQPDCJPCFSIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F9N5/c1-20-11-25(13-27(12-20)38(41,42)43)23-5-9-35-31(16-23)32-17-24(26-14-28(39(44,45)46)18-29(15-26)40(47,48)49)6-10-36(32)54(35)30-7-8-34(50-4)33(19-30)37-52-21(2)51-22(3)53-37/h5-19H,1-3H3.

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

3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole has a molecular weight of 745.65 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 159025625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).