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

C44H36B4N12 — CID 139124278

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 139124278) has the molecular formula C44H36B4N12 and a molecular weight of 776.10 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 Name: 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole
• PubChem CID: 139124278
• Molecular Formula: C44H36B4N12
• Molecular Weight: 776.10 g/mol
• Exact Mass: 776.36
• IUPAC Name: 3-pyridin-2-yl-2-(3-pyridin-2-yl-1H-1,3,2-benzodiazaborol-2-yl)-1H-1,3,2-benzodiazaborole
• SMILES: c1ccc(N2B(B3Nc4ccccc4N3c3ccccn3)Nc3ccccc32)nc1.c1ccc(N2B(B3Nc4ccccc4N3c3ccccn3)Nc3ccccc32)nc1
• InChI: InChI=1S/2C22H18B2N6/c2*1-3-11-19-17(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/h2*1-16,27-28H
• InChIKey: AKGHGKMFZCXFCO-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 112.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.10
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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 139124278) 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.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 AKGHGKMFZCXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18B2N6/c2*1-3-11-19-17(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/h2*1-16,27-28H.

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 776.10 g/mol, XLogP of 8.72, 6 rotatable bonds, 4 hydrogen bond donors, and 12 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 139124278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).