2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane

C119H112B3BrCl3N9O6 — CID 165010373

About 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane

2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 165010373) has the molecular formula C119H112B3BrCl3N9O6 and a molecular weight of 1982.96 g/mol. Its IUPAC name is 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 165010373
• Molecular Formula: C119H112B3BrCl3N9O6
• Molecular Weight: 1982.96 g/mol
• Exact Mass: 1979.73
• IUPAC Name: 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane
• SMILES: Brc1ccc(C23CC4CC(C2)CC(c2ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc2)(C4)C3)cc1.CC1(C)OB(c2ccc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C4CC5CC(C4)CC3C5)cc2)OC1(C)C.Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.OB(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C43H36BrN3.C34H46B2O4.C21H14ClN3.C15H10ClN3.C6H6BClO2/c44-38-21-19-37(20-22-38)43-26-29-23-30(27-43)25-42(24-29,28-43)36-17-15-32(16-18-36)31-11-13-35(14-12-31)41-46-39(33-7-3-1-4-8-33)45-40(47-41)34-9-5-2-6-10-34;1-30(2)31(3,4)38-35(37-30)28-13-9-24(10-14-28)34(26-18-22-17-23(20-26)21-27(34)19-22)25-11-15-29(16-12-25)36-39-32(5,6)33(7,8)40-36;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;8-6-3-1-5(2-4-6)7(9)10/h1-22,29-30H,23-28H2;9-16,22-23,26-27H,17-21H2,1-8H3;1-14H;1-10H;1-4,9-10H
• InChIKey: JPMQLHKITGUEKR-UHFFFAOYSA-N
• XLogP: 26.52
• TPSA: 193.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.96
LogP ≤ 5	26.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane (CID 165010373) is 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane is Brc1ccc(C23CC4CC(C2)CC(c2ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc2)(C4)C3)cc1.CC1(C)OB(c2ccc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C4CC5CC(C4)CC3C5)cc2)OC1(C)C.Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.OB(O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is JPMQLHKITGUEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BrN3.C34H46B2O4.C21H14ClN3.C15H10ClN3.C6H6BClO2/c44-38-21-19-37(20-22-38)43-26-29-23-30(27-43)25-42(24-29,28-43)36-17-15-32(16-18-36)31-11-13-35(14-12-31)41-46-39(33-7-3-1-4-8-33)45-40(47-41)34-9-5-2-6-10-34;1-30(2)31(3,4)38-35(37-30)28-13-9-24(10-14-28)34(26-18-22-17-23(20-26)21-27(34)19-22)25-11-15-29(16-12-25)36-39-32(5,6)33(7,8)40-36;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;8-6-3-1-5(2-4-6)7(9)10/h1-22,29-30H,23-28H2;9-16,22-23,26-27H,17-21H2,1-8H3;1-14H;1-10H;1-4,9-10H.

What are the key properties of 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane?

2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 1982.96 g/mol, XLogP of 26.52, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165010373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).