1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C15H21BN2O2 — CID 59474408

IUPAC1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C
InChIInChI=1S/C15H21BN2O2/c1-10-7-13-12(17-9-18(13)6)8-11(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKeyRKUXMNVHTHFVMU-UHFFFAOYSA-N
MW272.16 g/mol
LogP2.18
Rot. Bonds1

About 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 59474408) has the molecular formula C15H21BN2O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID59474408
Molecular FormulaC15H21BN2O2
Molecular Weight272.16 g/mol
Exact Mass272.17
IUPAC Name1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C
InChIInChI=1S/C15H21BN2O2/c1-10-7-13-12(17-9-18(13)6)8-11(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKeyRKUXMNVHTHFVMU-UHFFFAOYSA-N
XLogP2.18
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 59474408) is 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)ncn2C.
What is the InChIKey of 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is RKUXMNVHTHFVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2/c1-10-7-13-12(17-9-18(13)6)8-11(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3.
What are the key properties of 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 272.16 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 59474408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).