dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine

C66H41BCl2N6O5 — CID 159291210

About dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine

dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 159291210) has the molecular formula C66H41BCl2N6O5 and a molecular weight of 1079.81 g/mol. Its IUPAC name is dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 159291210
• Molecular Formula: C66H41BCl2N6O5
• Molecular Weight: 1079.81 g/mol
• Exact Mass: 1078.26
• IUPAC Name: dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: Clc1nc(Cl)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1ccc2oc3ccccc3c2c1.c1ccc(-c2cccc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4ccc5oc6ccccc6c5c4)n3)c2)cc1
• InChI: InChI=1S/C39H23N3O2.C15H9Cl2N3.C12H9BO3/c1-2-9-24(10-3-1)25-11-8-12-26(21-25)37-40-38(27-17-19-35-31(22-27)29-13-4-6-15-33(29)43-35)42-39(41-37)28-18-20-36-32(23-28)30-14-5-7-16-34(30)44-36;16-14-18-13(19-15(17)20-14)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-23H;1-9H;1-7,14-15H
• InChIKey: LADLLRQOMUBMLB-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 157.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.81
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 159291210) is dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine is Clc1nc(Cl)nc(-c2cccc(-c3ccccc3)c2)n1.OB(O)c1ccc2oc3ccccc3c2c1.c1ccc(-c2cccc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4ccc5oc6ccccc6c5c4)n3)c2)cc1.

What is the InChIKey of dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is LADLLRQOMUBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O2.C15H9Cl2N3.C12H9BO3/c1-2-9-24(10-3-1)25-11-8-12-26(21-25)37-40-38(27-17-19-35-31(22-27)29-13-4-6-15-33(29)43-35)42-39(41-37)28-18-20-36-32(23-28)30-14-5-7-16-34(30)44-36;16-14-18-13(19-15(17)20-14)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-23H;1-9H;1-7,14-15H.

What are the key properties of dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine?

dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 1079.81 g/mol, XLogP of 16.12, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 159291210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).