1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole

C18H25BN2O2 — CID 172645088

IUPAC1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCc1nc(C)n(Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BN2O2/c1-13-16(19-22-17(3,4)18(5,6)23-19)21(14(2)20-13)12-15-10-8-7-9-11-15/h7-11H,12H2,1-6H3
InChIKeySYTMNKULMQEIPB-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.85
Rot. Bonds3

About 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole

1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (PubChem CID 172645088) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

Molecular Properties

Compound Name1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
PubChem CID172645088
Molecular FormulaC18H25BN2O2
Molecular Weight312.22 g/mol
Exact Mass312.20
IUPAC Name1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCc1nc(C)n(Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BN2O2/c1-13-16(19-22-17(3,4)18(5,6)23-19)21(14(2)20-13)12-15-10-8-7-9-11-15/h7-11H,12H2,1-6H3
InChIKeySYTMNKULMQEIPB-UHFFFAOYSA-N
XLogP2.85
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.85
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 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The IUPAC name of 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (CID 172645088) is 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.
What is the SMILES notation for 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The canonical SMILES for 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is Cc1nc(C)n(Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The InChIKey is SYTMNKULMQEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-13-16(19-22-17(3,4)18(5,6)23-19)21(14(2)20-13)12-15-10-8-7-9-11-15/h7-11H,12H2,1-6H3.
What are the key properties of 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole has a molecular weight of 312.22 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is sourced from PubChem (CID 172645088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).