2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)

C107H96B4BrCl3F8I8N10O8 — CID 159938384

About 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)

2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane) (PubChem CID 159938384) has the molecular formula C107H96B4BrCl3F8I8N10O8 and a molecular weight of 3046.73 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane).

Molecular Properties

• Compound Name: 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)
• PubChem CID: 159938384
• Molecular Formula: C107H96B4BrCl3F8I8N10O8
• Molecular Weight: 3046.73 g/mol
• Exact Mass: 3043.83
• IUPAC Name: 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Cl)ccc2F)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.II(I)I.II(I)I.[C-]#[N+]c1ccc(F)c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)c1.[C-]#[N+]c1ccc(F)c(-c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)c1.[C-]#[N+]c1ccc(F)c(-c2cc(Cl)ccc2F)c1.[C-]#[N+]c1ccc(F)c(Br)c1
• InChI: InChI=1S/C28H16F2N4.C19H18BF2NO2.C15H10ClN3.C13H6ClF2N.C12H24B2O4.C12H15BClFO2.C7H3BrFN.CH4.2I4/c1-31-21-13-15-25(30)23(17-21)22-16-20(12-14-24(22)29)28-33-26(18-8-4-2-5-9-18)32-27(34-28)19-10-6-3-7-11-19;1-18(2)19(3,4)25-20(24-18)12-6-8-16(21)14(10-12)15-11-13(23-5)7-9-17(15)22;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-17-9-3-5-13(16)11(7-9)10-6-8(14)2-4-12(10)15;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;1-10-5-2-3-7(9)6(8)4-5;;2*1-4(2)3/h2-17H;6-11H,1-4H3;1-10H;2-7H;1-8H3;5-7H,1-4H3;2-4H;1H4
• InChIKey: OAOBOLKLZWPKQW-UHFFFAOYSA-N
• XLogP: 36.43
• TPSA: 168.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3046.73
LogP ≤ 5	36.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)?

The IUPAC name of 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane) (CID 159938384) is 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane).

What is the SMILES notation for 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)?

The canonical SMILES for 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane) is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(Cl)ccc2F)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.II(I)I.II(I)I.[C-]#[N+]c1ccc(F)c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2F)c1.[C-]#[N+]c1ccc(F)c(-c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)c1.[C-]#[N+]c1ccc(F)c(-c2cc(Cl)ccc2F)c1.[C-]#[N+]c1ccc(F)c(Br)c1.

What is the InChIKey of 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)?

The InChIKey is OAOBOLKLZWPKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N4.C19H18BF2NO2.C15H10ClN3.C13H6ClF2N.C12H24B2O4.C12H15BClFO2.C7H3BrFN.CH4.2I4/c1-31-21-13-15-25(30)23(17-21)22-16-20(12-14-24(22)29)28-33-26(18-8-4-2-5-9-18)32-27(34-28)19-10-6-3-7-11-19;1-18(2)19(3,4)25-20(24-18)12-6-8-16(21)14(10-12)15-11-13(23-5)7-9-17(15)22;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-17-9-3-5-13(16)11(7-9)10-6-8(14)2-4-12(10)15;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;1-10-5-2-3-7(9)6(8)4-5;;2*1-4(2)3/h2-17H;6-11H,1-4H3;1-10H;2-7H;1-8H3;5-7H,1-4H3;2-4H;1H4;;.

What are the key properties of 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane)?

2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane) has a molecular weight of 3046.73 g/mol, XLogP of 36.43, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-fluoro-4-isocyanobenzene;2-chloro-4,6-diphenyl-1,3,5-triazine;2-(5-chloro-2-fluorophenyl)-1-fluoro-4-isocyanobenzene;2-(5-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-(2-fluoro-5-isocyanophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(triiodo-λ3-iodane) is sourced from PubChem (CID 159938384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).