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

C59H41F3N16 — CID 153302783

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

2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 153302783) has the molecular formula C59H41F3N16 and a molecular weight of 1031.08 g/mol. Its IUPAC name is 2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 153302783
• Molecular Formula: C59H41F3N16
• Molecular Weight: 1031.08 g/mol
• Exact Mass: 1030.37
• IUPAC Name: 2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N
• InChI: InChI=1S/C59H41F3N16/c1-28-65-29(2)70-55(69-28)36-10-16-49-44(21-36)45-22-37(56-71-30(3)66-31(4)72-56)11-17-50(45)77(49)53-25-43(42-15-14-41(59(60,61)62)20-40(42)27-63)48(64-9)26-54(53)78-51-18-12-38(57-73-32(5)67-33(6)74-57)23-46(51)47-24-39(13-19-52(47)78)58-75-34(7)68-35(8)76-58/h10-26H,1-8H3
• InChIKey: HJXVIDBPFGGEJE-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 192.69 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.08
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile (CID 153302783) is 2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc1-c1ccc(C(F)(F)F)cc1C#N.

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

The InChIKey is HJXVIDBPFGGEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41F3N16/c1-28-65-29(2)70-55(69-28)36-10-16-49-44(21-36)45-22-37(56-71-30(3)66-31(4)72-56)11-17-50(45)77(49)53-25-43(42-15-14-41(59(60,61)62)20-40(42)27-63)48(64-9)26-54(53)78-51-18-12-38(57-73-32(5)67-33(6)74-57)23-46(51)47-24-39(13-19-52(47)78)58-75-34(7)68-35(8)76-58/h10-26H,1-8H3.

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

2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 1031.08 g/mol, XLogP of 12.86, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).