2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole

C16H20B2N4 — CID 139157786

IUPAC2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole
SMILESCN1B(B2N(C)c3ccccc3N2C)N(C)c2ccccc21
InChIInChI=1S/C16H20B2N4/c1-19-13-9-5-6-10-14(13)20(2)17(19)18-21(3)15-11-7-8-12-16(15)22(18)4/h5-12H,1-4H3
InChIKeyRNVVIJFLYPRMSR-UHFFFAOYSA-N
MW289.99 g/mol
LogP2.21
Rot. Bonds1

About 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole

2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole (PubChem CID 139157786) has the molecular formula C16H20B2N4 and a molecular weight of 289.99 g/mol. Its IUPAC name is 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole
PubChem CID139157786
Molecular FormulaC16H20B2N4
Molecular Weight289.99 g/mol
Exact Mass290.19
IUPAC Name2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole
SMILESCN1B(B2N(C)c3ccccc3N2C)N(C)c2ccccc21
InChIInChI=1S/C16H20B2N4/c1-19-13-9-5-6-10-14(13)20(2)17(19)18-21(3)15-11-7-8-12-16(15)22(18)4/h5-12H,1-4H3
InChIKeyRNVVIJFLYPRMSR-UHFFFAOYSA-N
XLogP2.21
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.99
LogP ≤ 52.21
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-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole?
The IUPAC name of 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole (CID 139157786) is 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole is CN1B(B2N(C)c3ccccc3N2C)N(C)c2ccccc21.
What is the InChIKey of 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole?
The InChIKey is RNVVIJFLYPRMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20B2N4/c1-19-13-9-5-6-10-14(13)20(2)17(19)18-21(3)15-11-7-8-12-16(15)22(18)4/h5-12H,1-4H3.
What are the key properties of 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole?
2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole has a molecular weight of 289.99 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)-1,3-dimethyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 139157786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).