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

C20H28B2N4 — CID 102017245

IUPAC2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole
SMILESCCN1B(B2N(CC)c3ccccc3N2CC)N(CC)c2ccccc21
InChIInChI=1S/C20H28B2N4/c1-5-23-17-13-9-10-14-18(17)24(6-2)21(23)22-25(7-3)19-15-11-12-16-20(19)26(22)8-4/h9-16H,5-8H2,1-4H3
InChIKeyRMYXURFPNKUUHX-UHFFFAOYSA-N
MW346.10 g/mol
LogP3.77
Rot. Bonds5

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

2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole (PubChem CID 102017245) has the molecular formula C20H28B2N4 and a molecular weight of 346.10 g/mol. Its IUPAC name is 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole
PubChem CID102017245
Molecular FormulaC20H28B2N4
Molecular Weight346.10 g/mol
Exact Mass346.25
IUPAC Name2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole
SMILESCCN1B(B2N(CC)c3ccccc3N2CC)N(CC)c2ccccc21
InChIInChI=1S/C20H28B2N4/c1-5-23-17-13-9-10-14-18(17)24(6-2)21(23)22-25(7-3)19-15-11-12-16-20(19)26(22)8-4/h9-16H,5-8H2,1-4H3
InChIKeyRMYXURFPNKUUHX-UHFFFAOYSA-N
XLogP3.77
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 53.77
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-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole?
The IUPAC name of 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole (CID 102017245) is 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole is CCN1B(B2N(CC)c3ccccc3N2CC)N(CC)c2ccccc21.
What is the InChIKey of 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole?
The InChIKey is RMYXURFPNKUUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28B2N4/c1-5-23-17-13-9-10-14-18(17)24(6-2)21(23)22-25(7-3)19-15-11-12-16-20(19)26(22)8-4/h9-16H,5-8H2,1-4H3.
What are the key properties of 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole?
2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole has a molecular weight of 346.10 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)-1,3-diethyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 102017245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).