3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole

C22H18B2N6 — CID 122380799

IUPAC3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole
SMILESc1ccc(N2B(B3Nc4ccccc4N3c3ccccn3)Nc3ccccc32)nc1
InChIInChI=1S/C22H18B2N6/c1-3-11-19-17(9-1)27-23(29(19)21-13-5-7-15-25-21)24-28-18-10-2-4-12-20(18)30(24)22-14-6-8-16-26-22/h1-16,27-28H
InChIKeySTSBRNLAXYDNPQ-UHFFFAOYSA-N
MW388.05 g/mol
LogP4.36
Rot. Bonds3

About 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole

3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole (PubChem CID 122380799) has the molecular formula C22H18B2N6 and a molecular weight of 388.05 g/mol. Its IUPAC name is 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole
PubChem CID122380799
Molecular FormulaC22H18B2N6
Molecular Weight388.05 g/mol
Exact Mass388.18
IUPAC Name3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole
SMILESc1ccc(N2B(B3Nc4ccccc4N3c3ccccn3)Nc3ccccc32)nc1
InChIInChI=1S/C22H18B2N6/c1-3-11-19-17(9-1)27-23(29(19)21-13-5-7-15-25-21)24-28-18-10-2-4-12-20(18)30(24)22-14-6-8-16-26-22/h1-16,27-28H
InChIKeySTSBRNLAXYDNPQ-UHFFFAOYSA-N
XLogP4.36
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.05
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole?
The IUPAC name of 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole (CID 122380799) is 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole.
What is the SMILES notation for 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole?
The canonical SMILES for 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole is c1ccc(N2B(B3Nc4ccccc4N3c3ccccn3)Nc3ccccc32)nc1.
What is the InChIKey of 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole?
The InChIKey is STSBRNLAXYDNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18B2N6/c1-3-11-19-17(9-1)27-23(29(19)21-13-5-7-15-25-21)24-28-18-10-2-4-12-20(18)30(24)22-14-6-8-16-26-22/h1-16,27-28H.
What are the key properties of 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole?
3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole has a molecular weight of 388.05 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole is sourced from PubChem (CID 122380799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).