2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine

C60H44BBrN6O4 — CID 157145103

About 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine

2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 157145103) has the molecular formula C60H44BBrN6O4 and a molecular weight of 1003.77 g/mol. Its IUPAC name is 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 157145103
• Molecular Formula: C60H44BBrN6O4
• Molecular Weight: 1003.77 g/mol
• Exact Mass: 1002.27
• IUPAC Name: 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: Brc1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.CC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)OC1(C)C
• InChI: InChI=1S/C33H28BN3O3.C27H16BrN3O/c1-32(2)33(3,4)40-34(39-32)23-18-19-26-25(20-23)28-24(16-11-17-27(28)38-26)31-36-29(21-12-7-5-8-13-21)35-30(37-31)22-14-9-6-10-15-22;28-19-14-15-22-21(16-19)24-20(12-7-13-23(24)32-22)27-30-25(17-8-3-1-4-9-17)29-26(31-27)18-10-5-2-6-11-18/h5-20H,1-4H3;1-16H
• InChIKey: AKPPBGOMEHEPLY-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 122.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.77
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
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-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine (CID 157145103) is 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine is Brc1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.CC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)OC1(C)C.

What is the InChIKey of 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is AKPPBGOMEHEPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BN3O3.C27H16BrN3O/c1-32(2)33(3,4)40-34(39-32)23-18-19-26-25(20-23)28-24(16-11-17-27(28)38-26)31-36-29(21-12-7-5-8-13-21)35-30(37-31)22-14-9-6-10-15-22;28-19-14-15-22-21(16-19)24-20(12-7-13-23(24)32-22)27-30-25(17-8-3-1-4-9-17)29-26(31-27)18-10-5-2-6-11-18/h5-20H,1-4H3;1-16H.

What are the key properties of 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine?

2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 1003.77 g/mol, XLogP of 14.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 157145103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).