2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C50H38BClF2N8O2 — CID 158772416

About 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 158772416) has the molecular formula C50H38BClF2N8O2 and a molecular weight of 867.17 g/mol. Its IUPAC name is 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 158772416
• Molecular Formula: C50H38BClF2N8O2
• Molecular Weight: 867.17 g/mol
• Exact Mass: 866.29
• IUPAC Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1F
• InChI: InChI=1S/C22H13FN4.C15H10ClN3.C13H15BFNO2/c23-19-12-11-17(13-18(19)14-24)22-26-20(15-7-3-1-4-8-15)25-21(27-22)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h1-13H;1-10H;5-7H,1-4H3
• InChIKey: IQARQYORKMSPRQ-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 143.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.17
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 158772416) is 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the SMILES notation for 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1F.

What is the InChIKey of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is IQARQYORKMSPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4.C15H10ClN3.C13H15BFNO2/c23-19-12-11-17(13-18(19)14-24)22-26-20(15-7-3-1-4-8-15)25-21(27-22)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16/h1-13H;1-10H;5-7H,1-4H3.

What are the key properties of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 867.17 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 158772416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).