2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole

C18H22BN — CID 102362882

IUPAC2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole
SMILESCC1c2ccccc2B(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C18H22BN/c1-14-16-12-8-9-13-17(16)19(20(14)18(2,3)4)15-10-6-5-7-11-15/h5-14H,1-4H3
InChIKeyAGQKQBBLPXMKQV-UHFFFAOYSA-N
MW263.19 g/mol
LogP2.97
Rot. Bonds1

About 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole

2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole (PubChem CID 102362882) has the molecular formula C18H22BN and a molecular weight of 263.19 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole
PubChem CID102362882
Molecular FormulaC18H22BN
Molecular Weight263.19 g/mol
Exact Mass263.18
IUPAC Name2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole
SMILESCC1c2ccccc2B(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C18H22BN/c1-14-16-12-8-9-13-17(16)19(20(14)18(2,3)4)15-10-6-5-7-11-15/h5-14H,1-4H3
InChIKeyAGQKQBBLPXMKQV-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole?
The IUPAC name of 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole (CID 102362882) is 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole.
What is the SMILES notation for 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole?
The canonical SMILES for 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole is CC1c2ccccc2B(c2ccccc2)N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole?
The InChIKey is AGQKQBBLPXMKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN/c1-14-16-12-8-9-13-17(16)19(20(14)18(2,3)4)15-10-6-5-7-11-15/h5-14H,1-4H3.
What are the key properties of 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole?
2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole has a molecular weight of 263.19 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-1-phenyl-3H-2,1-benzazaborole is sourced from PubChem (CID 102362882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).