2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C99H122B3Br2Cl2N13O12 — CID 159378274

IUPAC2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cccc(Br)n1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(Cl)n3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(Oc4ccc(C#N)cc4)n3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.N#Cc1ccc(O)cc1
InChIInChI=1S/C25H24N4O2.C19H29BN2O3.C18H20ClN3O.C13H17BrN2O.C12H24B2O4.C7H5NO.C5H3BrClN/c1-25(2,3)16-29-21-13-10-18(14-22(21)28(4)24(29)30)20-6-5-7-23(27-20)31-19-11-8-17(15-26)9-12-19;1-17(2,3)12-22-14-10-9-13(11-15(14)21(8)16(22)23)20-24-18(4,5)19(6,7)25-20;1-18(2,3)11-22-14-9-8-12(10-15(14)21(4)17(22)23)13-6-5-7-16(19)20-13;1-13(2,3)8-16-10-6-5-9(14)7-11(10)15(4)12(16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-5-6-1-3-7(9)4-2-6;6-4-2-1-3-5(7)8-4/h5-14H,16H2,1-4H3;9-11H,12H2,1-8H3;5-10H,11H2,1-4H3;5-7H,8H2,1-4H3;1-8H3;1-4,9H;1-3H
InChIKeyLKPANQKVIICRJB-UHFFFAOYSA-N
MW1949.29 g/mol
LogP21.06
Rot. Bonds10

About 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159378274) has the molecular formula C99H122B3Br2Cl2N13O12 and a molecular weight of 1949.29 g/mol. Its IUPAC name is 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159378274
Molecular FormulaC99H122B3Br2Cl2N13O12
Molecular Weight1949.29 g/mol
Exact Mass1945.74
IUPAC Name2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cccc(Br)n1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(Cl)n3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(Oc4ccc(C#N)cc4)n3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.N#Cc1ccc(O)cc1
InChIInChI=1S/C25H24N4O2.C19H29BN2O3.C18H20ClN3O.C13H17BrN2O.C12H24B2O4.C7H5NO.C5H3BrClN/c1-25(2,3)16-29-21-13-10-18(14-22(21)28(4)24(29)30)20-6-5-7-23(27-20)31-19-11-8-17(15-26)9-12-19;1-17(2,3)12-22-14-10-9-13(11-15(14)21(8)16(22)23)20-24-18(4,5)19(6,7)25-20;1-18(2,3)11-22-14-9-8-12(10-15(14)21(4)17(22)23)13-6-5-7-16(19)20-13;1-13(2,3)8-16-10-6-5-9(14)7-11(10)15(4)12(16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-5-6-1-3-7(9)4-2-6;6-4-2-1-3-5(7)8-4/h5-14H,16H2,1-4H3;9-11H,12H2,1-8H3;5-10H,11H2,1-4H3;5-7H,8H2,1-4H3;1-8H3;1-4,9H;1-3H
InChIKeyLKPANQKVIICRJB-UHFFFAOYSA-N
XLogP21.06
TPSA278.81 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.29
LogP ≤ 521.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159378274) is 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cccc(Br)n1.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(Cl)n3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(Oc4ccc(C#N)cc4)n3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.N#Cc1ccc(O)cc1.
What is the InChIKey of 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is LKPANQKVIICRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2.C19H29BN2O3.C18H20ClN3O.C13H17BrN2O.C12H24B2O4.C7H5NO.C5H3BrClN/c1-25(2,3)16-29-21-13-10-18(14-22(21)28(4)24(29)30)20-6-5-7-23(27-20)31-19-11-8-17(15-26)9-12-19;1-17(2,3)12-22-14-10-9-13(11-15(14)21(8)16(22)23)20-24-18(4,5)19(6,7)25-20;1-18(2,3)11-22-14-9-8-12(10-15(14)21(4)17(22)23)13-6-5-7-16(19)20-13;1-13(2,3)8-16-10-6-5-9(14)7-11(10)15(4)12(16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-5-6-1-3-7(9)4-2-6;6-4-2-1-3-5(7)8-4/h5-14H,16H2,1-4H3;9-11H,12H2,1-8H3;5-10H,11H2,1-4H3;5-7H,8H2,1-4H3;1-8H3;1-4,9H;1-3H.
What are the key properties of 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1949.29 g/mol, XLogP of 21.06, 10 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloropyridine;5-bromo-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one;4-[[6-[1-(2,2-dimethylpropyl)-3-methyl-2-oxobenzimidazol-5-yl]-2-pyridinyl]oxy]benzonitrile;1-(2,2-dimethylpropyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;4-hydroxybenzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159378274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).