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

C21H25BN2O2 — CID 123949802

IUPAC2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole
SMILESCc1nc2ccccc2n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H25BN2O2/c1-15-23-18-8-6-7-9-19(18)24(15)14-16-10-12-17(13-11-16)22-25-20(2,3)21(4,5)26-22/h6-13H,14H2,1-5H3
InChIKeyYZEPCJMVEZJYEG-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.69
Rot. Bonds3

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

2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole (PubChem CID 123949802) has the molecular formula C21H25BN2O2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole
PubChem CID123949802
Molecular FormulaC21H25BN2O2
Molecular Weight348.26 g/mol
Exact Mass348.20
IUPAC Name2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole
SMILESCc1nc2ccccc2n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H25BN2O2/c1-15-23-18-8-6-7-9-19(18)24(15)14-16-10-12-17(13-11-16)22-25-20(2,3)21(4,5)26-22/h6-13H,14H2,1-5H3
InChIKeyYZEPCJMVEZJYEG-UHFFFAOYSA-N
XLogP3.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole?
The IUPAC name of 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole (CID 123949802) is 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole is Cc1nc2ccccc2n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole?
The InChIKey is YZEPCJMVEZJYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O2/c1-15-23-18-8-6-7-9-19(18)24(15)14-16-10-12-17(13-11-16)22-25-20(2,3)21(4,5)26-22/h6-13H,14H2,1-5H3.
What are the key properties of 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole?
2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole has a molecular weight of 348.26 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 123949802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).