4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide

C107H96B4BrCl3F8I6N10O8-2 — CID 158571748

About 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide

4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide (PubChem CID 158571748) has the molecular formula C107H96B4BrCl3F8I6N10O8-2 and a molecular weight of 2792.93 g/mol. Its IUPAC name is 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide.

Molecular Properties

• Compound Name: 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide
• PubChem CID: 158571748
• Molecular Formula: C107H96B4BrCl3F8I6N10O8-2
• Molecular Weight: 2792.93 g/mol
• Exact Mass: 2790.02
• IUPAC Name: 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Cl)ccc2F)OC1(C)C.CC1(C)OB(c2ccc(F)c(-c3ccc(C#N)cc3F)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.I[I-]I.I[I-]I.N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)c(F)c1.N#Cc1ccc(-c2cc(Cl)ccc2F)c(F)c1.N#Cc1ccc(Br)c(F)c1
• InChI: InChI=1S/C28H16F2N4.C19H18BF2NO2.C15H10ClN3.C13H6ClF2N.C12H24B2O4.C12H15BClFO2.C7H3BrFN.CH4.2I3/c29-24-14-12-21(16-23(24)22-13-11-18(17-31)15-25(22)30)28-33-26(19-7-3-1-4-8-19)32-27(34-28)20-9-5-2-6-10-20;1-18(2)19(3,4)25-20(24-18)13-6-8-16(21)15(10-13)14-7-5-12(11-23)9-17(14)22;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;14-9-2-4-12(15)11(6-9)10-3-1-8(7-17)5-13(10)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;8-6-2-1-5(4-10)3-7(6)9;;2*1-3-2/h1-16H;5-10H,1-4H3;1-10H;1-6H;1-8H3;5-7H,1-4H3;1-3H;1H4;;/q;;;;;;;;2*-1
• InChIKey: PKQHMPKSEFHBFI-UHFFFAOYSA-N
• XLogP: 24.18
• TPSA: 246.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2792.93
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide?

The IUPAC name of 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide (CID 158571748) is 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide.

What is the SMILES notation for 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide?

The canonical SMILES for 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Cl)ccc2F)OC1(C)C.CC1(C)OB(c2ccc(F)c(-c3ccc(C#N)cc3F)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.I[I-]I.I[I-]I.N#Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)c(F)c1.N#Cc1ccc(-c2cc(Cl)ccc2F)c(F)c1.N#Cc1ccc(Br)c(F)c1.

What is the InChIKey of 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide?

The InChIKey is PKQHMPKSEFHBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N4.C19H18BF2NO2.C15H10ClN3.C13H6ClF2N.C12H24B2O4.C12H15BClFO2.C7H3BrFN.CH4.2I3/c29-24-14-12-21(16-23(24)22-13-11-18(17-31)15-25(22)30)28-33-26(19-7-3-1-4-8-19)32-27(34-28)20-9-5-2-6-10-20;1-18(2)19(3,4)25-20(24-18)13-6-8-16(21)15(10-13)14-7-5-12(11-23)9-17(14)22;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;14-9-2-4-12(15)11(6-9)10-3-1-8(7-17)5-13(10)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;8-6-2-1-5(4-10)3-7(6)9;;2*1-3-2/h1-16H;5-10H,1-4H3;1-10H;1-6H;1-8H3;5-7H,1-4H3;1-3H;1H4;;/q;;;;;;;;2*-1.

What are the key properties of 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide?

4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide has a molecular weight of 2792.93 g/mol, XLogP of 24.18, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-fluorobenzonitrile;2-chloro-4,6-diphenyl-1,3,5-triazine;4-(5-chloro-2-fluorophenyl)-3-fluorobenzonitrile;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile;3-fluoro-4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;ditriiodide is sourced from PubChem (CID 158571748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).