1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C20H23BN2O2 — CID 123164452

IUPAC1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21
InChIInChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)15-12-10-14(11-13-15)18-22-16-8-6-7-9-17(16)23(18)5/h6-13H,1-5H3
InChIKeyJUNIPKIMQJKCQC-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.54
Rot. Bonds2

About 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 123164452) has the molecular formula C20H23BN2O2 and a molecular weight of 334.23 g/mol. Its IUPAC name is 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID123164452
Molecular FormulaC20H23BN2O2
Molecular Weight334.23 g/mol
Exact Mass334.19
IUPAC Name1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21
InChIInChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)15-12-10-14(11-13-15)18-22-16-8-6-7-9-17(16)23(18)5/h6-13H,1-5H3
InChIKeyJUNIPKIMQJKCQC-UHFFFAOYSA-N
XLogP3.54
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline
CID 148594239
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 142719530
3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161262634
2,4-dimethyl-6-phenyl-1,3,5-triazine;methane;2-[4-[4-phenyl-6-[4-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole;1-pyridin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161484378
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
2-amino-5-(1-methylbenzimidazol-2-yl)phenol
CID 60835038
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
bis(1-bromo-4-diphenylphosphorylbenzene);(4-bromophenyl)-diphenylphosphane;6-[4-(4-diphenylphosphorylphenyl)phenyl]benzimidazolo[1,2-c]quinazoline;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 158011749
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 123164452) is 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Cn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is JUNIPKIMQJKCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O2/c1-19(2)20(3,4)25-21(24-19)15-12-10-14(11-13-15)18-22-16-8-6-7-9-17(16)23(18)5/h6-13H,1-5H3.
What are the key properties of 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 334.23 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 123164452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).