2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid

C90H59BCl2N6O4 — CID 161153309

About 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid

2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid (PubChem CID 161153309) has the molecular formula C90H59BCl2N6O4 and a molecular weight of 1385.31 g/mol. Its IUPAC name is 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid
• PubChem CID: 161153309
• Molecular Formula: C90H59BCl2N6O4
• Molecular Weight: 1385.31 g/mol
• Exact Mass: 1383.50
• IUPAC Name: 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid
• SMILES: Clc1cc(Cl)c2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3cc(-c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4)c4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)cc2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(B(O)O)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C51H33N3O.C27H15Cl2N3O.C12H11BO2/c1-5-14-34(15-6-1)36-24-26-38(27-25-36)42-32-44(39-30-28-37(29-31-39)35-16-7-2-8-17-35)48-45(33-42)47-43(22-13-23-46(47)55-48)51-53-49(40-18-9-3-10-19-40)52-50(54-51)41-20-11-4-12-21-41;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;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-33H;1-15H;1-9,14-15H/i1D,2D,5D,6D,7D,8D,14D,15D,16D,17D;;1D,2D,3D,4D,5D
• InChIKey: UOYVHMZWNCGWMF-SIBVKQJNSA-N
• XLogP: 22.55
• TPSA: 144.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1385.31
LogP ≤ 5	22.55
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-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?

The IUPAC name of 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid (CID 161153309) is 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid.

What is the SMILES notation for 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?

The canonical SMILES for 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid is Clc1cc(Cl)c2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3cc(-c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4)c4oc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)cc2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(B(O)O)cc2)c([2H])c1[2H].

What is the InChIKey of 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?

The InChIKey is UOYVHMZWNCGWMF-SIBVKQJNSA-N. The full InChI is InChI=1S/C51H33N3O.C27H15Cl2N3O.C12H11BO2/c1-5-14-34(15-6-1)36-24-26-38(27-25-36)42-32-44(39-30-28-37(29-31-39)35-16-7-2-8-17-35)48-45(33-42)47-43(22-13-23-46(47)55-48)51-53-49(40-18-9-3-10-19-40)52-50(54-51)41-20-11-4-12-21-41;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;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-33H;1-15H;1-9,14-15H/i1D,2D,5D,6D,7D,8D,14D,15D,16D,17D;;1D,2D,3D,4D,5D.

What are the key properties of 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?

2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid has a molecular weight of 1385.31 g/mol, XLogP of 22.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid is sourced from PubChem (CID 161153309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).