2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid

C86H61BCl2N6O4 — CID 161475287

About 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid

2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid (PubChem CID 161475287) has the molecular formula C86H61BCl2N6O4 and a molecular weight of 1324.19 g/mol. Its IUPAC name is 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid.

Molecular Properties

• Compound Name: 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid
• PubChem CID: 161475287
• Molecular Formula: C86H61BCl2N6O4
• Molecular Weight: 1324.19 g/mol
• Exact Mass: 1322.42
• IUPAC Name: 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid
• SMILES: C.C.Clc1cc(Cl)c2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.OB(O)c1cccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)cc5c34)n2)cc1
• InChI: InChI=1S/C47H29N3O.C27H15Cl2N3O.C10H9BO2.2CH4/c1-3-16-32(17-4-1)45-48-46(33-18-5-2-6-19-33)50-47(49-45)39-26-13-27-42-43(39)41-29-34(37-24-11-20-30-14-7-9-22-35(30)37)28-40(44(41)51-42)38-25-12-21-31-15-8-10-23-36(31)38;28-18-14-20-23-19(12-7-13-22(23)33-24(20)21(29)15-18)27-31-25(16-8-3-1-4-9-16)30-26(32-27)17-10-5-2-6-11-17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;;/h1-29H;1-15H;1-7,12-13H;2*1H4
• InChIKey: WDQBAHBNIGMZHD-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 144.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.19
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid?

The IUPAC name of 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid (CID 161475287) is 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid.

What is the SMILES notation for 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid?

The canonical SMILES for 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid is C.C.Clc1cc(Cl)c2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.OB(O)c1cccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)cc5c34)n2)cc1.

What is the InChIKey of 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid?

The InChIKey is WDQBAHBNIGMZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O.C27H15Cl2N3O.C10H9BO2.2CH4/c1-3-16-32(17-4-1)45-48-46(33-18-5-2-6-19-33)50-47(49-45)39-26-13-27-42-43(39)41-29-34(37-24-11-20-30-14-7-9-22-35(30)37)28-40(44(41)51-42)38-25-12-21-31-15-8-10-23-36(31)38;28-18-14-20-23-19(12-7-13-22(23)33-24(20)21(29)15-18)27-31-25(16-8-3-1-4-9-16)30-26(32-27)17-10-5-2-6-11-17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;;/h1-29H;1-15H;1-7,12-13H;2*1H4.

What are the key properties of 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid?

2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid has a molecular weight of 1324.19 g/mol, XLogP of 22.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;methane;naphthalen-1-ylboronic acid is sourced from PubChem (CID 161475287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).