(1,3-ditert-butylimidazol-2-ylidene)-phenylborane

C17H25BN2 — CID 123933475

IUPAC(1,3-ditert-butylimidazol-2-ylidene)-phenylborane
SMILESCC(C)(C)N1C=CN(C(C)(C)C)C1=Bc1ccccc1
InChIInChI=1S/C17H25BN2/c1-16(2,3)19-12-13-20(17(4,5)6)15(19)18-14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyXQXNESRUEJHJIJ-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.79
Rot. Bonds1

About (1,3-ditert-butylimidazol-2-ylidene)-phenylborane

(1,3-ditert-butylimidazol-2-ylidene)-phenylborane (PubChem CID 123933475) has the molecular formula C17H25BN2 and a molecular weight of 268.21 g/mol. Its IUPAC name is (1,3-ditert-butylimidazol-2-ylidene)-phenylborane.

Molecular Properties

Compound Name(1,3-ditert-butylimidazol-2-ylidene)-phenylborane
PubChem CID123933475
Molecular FormulaC17H25BN2
Molecular Weight268.21 g/mol
Exact Mass268.21
IUPAC Name(1,3-ditert-butylimidazol-2-ylidene)-phenylborane
SMILESCC(C)(C)N1C=CN(C(C)(C)C)C1=Bc1ccccc1
InChIInChI=1S/C17H25BN2/c1-16(2,3)19-12-13-20(17(4,5)6)15(19)18-14-10-8-7-9-11-14/h7-13H,1-6H3
InChIKeyXQXNESRUEJHJIJ-UHFFFAOYSA-N
XLogP2.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,3-ditert-butylimidazol-2-ylidene)-phenylborane 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 (1,3-ditert-butylimidazol-2-ylidene)-phenylborane?
The IUPAC name of (1,3-ditert-butylimidazol-2-ylidene)-phenylborane (CID 123933475) is (1,3-ditert-butylimidazol-2-ylidene)-phenylborane.
What is the SMILES notation for (1,3-ditert-butylimidazol-2-ylidene)-phenylborane?
The canonical SMILES for (1,3-ditert-butylimidazol-2-ylidene)-phenylborane is CC(C)(C)N1C=CN(C(C)(C)C)C1=Bc1ccccc1.
What is the InChIKey of (1,3-ditert-butylimidazol-2-ylidene)-phenylborane?
The InChIKey is XQXNESRUEJHJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2/c1-16(2,3)19-12-13-20(17(4,5)6)15(19)18-14-10-8-7-9-11-14/h7-13H,1-6H3.
What are the key properties of (1,3-ditert-butylimidazol-2-ylidene)-phenylborane?
(1,3-ditert-butylimidazol-2-ylidene)-phenylborane has a molecular weight of 268.21 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-ditert-butylimidazol-2-ylidene)-phenylborane is sourced from PubChem (CID 123933475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).