4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole

C38H26BBrCl4F6N4O2 — CID 160534023

IUPAC4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole
SMILESCC1(C)OB(c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)OC1(C)C.N#Cc1ccc(Br)c(Cl)c1.[C-]#[N+]c1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1
InChIInChI=1S/C16H7Cl2F3N2.C15H16BClF3NO2.C7H3BrClN/c1-22-9-2-3-10(12(17)6-9)11-4-8-5-15(16(19,20)21)23-14(8)7-13(11)18;1-13(2)14(3,4)23-16(22-13)9-5-8-6-12(15(18,19)20)21-11(8)7-10(9)17;8-6-2-1-5(4-10)3-7(6)9/h2-7,23H;5-7,21H,1-4H3;1-3H
InChIKeyQVXNENHASWUSDA-UHFFFAOYSA-N
MW917.17 g/mol
LogP13.82
Rot. Bonds2

About 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole

4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole (PubChem CID 160534023) has the molecular formula C38H26BBrCl4F6N4O2 and a molecular weight of 917.17 g/mol. Its IUPAC name is 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole
PubChem CID160534023
Molecular FormulaC38H26BBrCl4F6N4O2
Molecular Weight917.17 g/mol
Exact Mass914.00
IUPAC Name4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole
SMILESCC1(C)OB(c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)OC1(C)C.N#Cc1ccc(Br)c(Cl)c1.[C-]#[N+]c1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1
InChIInChI=1S/C16H7Cl2F3N2.C15H16BClF3NO2.C7H3BrClN/c1-22-9-2-3-10(12(17)6-9)11-4-8-5-15(16(19,20)21)23-14(8)7-13(11)18;1-13(2)14(3,4)23-16(22-13)9-5-8-6-12(15(18,19)20)21-11(8)7-10(9)17;8-6-2-1-5(4-10)3-7(6)9/h2-7,23H;5-7,21H,1-4H3;1-3H
InChIKeyQVXNENHASWUSDA-UHFFFAOYSA-N
XLogP13.82
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.17
LogP ≤ 513.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole?
The IUPAC name of 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole (CID 160534023) is 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole?
The canonical SMILES for 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole is CC1(C)OB(c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)OC1(C)C.N#Cc1ccc(Br)c(Cl)c1.[C-]#[N+]c1ccc(-c2cc3cc(C(F)(F)F)[nH]c3cc2Cl)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole?
The InChIKey is QVXNENHASWUSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2F3N2.C15H16BClF3NO2.C7H3BrClN/c1-22-9-2-3-10(12(17)6-9)11-4-8-5-15(16(19,20)21)23-14(8)7-13(11)18;1-13(2)14(3,4)23-16(22-13)9-5-8-6-12(15(18,19)20)21-11(8)7-10(9)17;8-6-2-1-5(4-10)3-7(6)9/h2-7,23H;5-7,21H,1-4H3;1-3H.
What are the key properties of 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole?
4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole has a molecular weight of 917.17 g/mol, XLogP of 13.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chlorobenzonitrile;6-chloro-5-(2-chloro-4-isocyanophenyl)-2-(trifluoromethyl)-1H-indole;6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 160534023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).