6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C42H37BBr2Cl3N8O6S2- — CID 161426803

About 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161426803) has the molecular formula C42H37BBr2Cl3N8O6S2- and a molecular weight of 1090.92 g/mol. Its IUPAC name is 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 161426803
• Molecular Formula: C42H37BBr2Cl3N8O6S2-
• Molecular Weight: 1090.92 g/mol
• Exact Mass: 1086.98
• IUPAC Name: 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Clc1ncnn2cc(Br)cc12.O=S(=O)(Nc1ccc(-c2ncnn3cc(Br)cc23)cc1)c1ccc(Cl)cc1.O=S([O-])c1ccc(Cl)cc1
• InChI: InChI=1S/C18H12BrClN4O2S.C12H18BNO2.C6H3BrClN3.C6H5ClO2S/c19-13-9-17-18(21-11-22-24(17)10-13)12-1-5-15(6-2-12)23-27(25,26)16-7-3-14(20)4-8-16;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-4-1-5-6(8)9-3-10-11(5)2-4;7-5-1-3-6(4-2-5)10(8)9/h1-11,23H;5-8H,14H2,1-4H3;1-3H;1-4H,(H,8,9)/p-1
• InChIKey: XPDFMSWCWCHOCR-UHFFFAOYSA-M
• XLogP: 9.90
• TPSA: 191.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.92
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161426803) is 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Clc1ncnn2cc(Br)cc12.O=S(=O)(Nc1ccc(-c2ncnn3cc(Br)cc23)cc1)c1ccc(Cl)cc1.O=S([O-])c1ccc(Cl)cc1.

What is the InChIKey of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is XPDFMSWCWCHOCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12BrClN4O2S.C12H18BNO2.C6H3BrClN3.C6H5ClO2S/c19-13-9-17-18(21-11-22-24(17)10-13)12-1-5-15(6-2-12)23-27(25,26)16-7-3-14(20)4-8-16;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-4-1-5-6(8)9-3-10-11(5)2-4;7-5-1-3-6(4-2-5)10(8)9/h1-11,23H;5-8H,14H2,1-4H3;1-3H;1-4H,(H,8,9)/p-1.

What are the key properties of 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1090.92 g/mol, XLogP of 9.90, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;N-[4-(6-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)phenyl]-4-chlorobenzenesulfonamide;4-chlorobenzenesulfinate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161426803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).