2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile

C86H72BBrN10O2 — CID 165089492

About 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile

2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile (PubChem CID 165089492) has the molecular formula C86H72BBrN10O2 and a molecular weight of 1368.31 g/mol. Its IUPAC name is 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile
• PubChem CID: 165089492
• Molecular Formula: C86H72BBrN10O2
• Molecular Weight: 1368.31 g/mol
• Exact Mass: 1366.51
• IUPAC Name: 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile
• SMILES: Brc1ccc(C23CC4CC(C2)CC(c2ccc(-c5nc(-c6ccccc6)nc(-c6ccccn6)n5)cc2)(C4)C3)cc1.N#Cc1ccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6nc(-c7ccccc7)nc(-c7ccccn7)n6)cc3)(C5)C4)cc2)cc1.N#Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C43H35N5.C36H31BrN4.C7H6BNO2/c44-27-29-9-11-32(12-10-29)33-13-17-36(18-14-33)42-23-30-22-31(24-42)26-43(25-30,28-42)37-19-15-35(16-20-37)40-46-39(34-6-2-1-3-7-34)47-41(48-40)38-8-4-5-21-45-38;37-30-15-13-29(14-16-30)36-21-24-18-25(22-36)20-35(19-24,23-36)28-11-9-27(10-12-28)33-39-32(26-6-2-1-3-7-26)40-34(41-33)31-8-4-5-17-38-31;9-5-6-1-3-7(4-2-6)8(10)11/h1-21,30-31H,22-26,28H2;1-17,24-25H,18-23H2;1-4,10-11H
• InChIKey: WLQUXZLRWUULLL-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 191.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.31
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile (CID 165089492) is 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile is Brc1ccc(C23CC4CC(C2)CC(c2ccc(-c5nc(-c6ccccc6)nc(-c6ccccn6)n5)cc2)(C4)C3)cc1.N#Cc1ccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6nc(-c7ccccc7)nc(-c7ccccn7)n6)cc3)(C5)C4)cc2)cc1.N#Cc1ccc(B(O)O)cc1.

What is the InChIKey of 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile?

The InChIKey is WLQUXZLRWUULLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N5.C36H31BrN4.C7H6BNO2/c44-27-29-9-11-32(12-10-29)33-13-17-36(18-14-33)42-23-30-22-31(24-42)26-43(25-30,28-42)37-19-15-35(16-20-37)40-46-39(34-6-2-1-3-7-34)47-41(48-40)38-8-4-5-21-45-38;37-30-15-13-29(14-16-30)36-21-24-18-25(22-36)20-35(19-24,23-36)28-11-9-27(10-12-28)33-39-32(26-6-2-1-3-7-26)40-34(41-33)31-8-4-5-17-38-31;9-5-6-1-3-7(4-2-6)8(10)11/h1-21,30-31H,22-26,28H2;1-17,24-25H,18-23H2;1-4,10-11H.

What are the key properties of 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile?

2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile has a molecular weight of 1368.31 g/mol, XLogP of 17.65, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile is sourced from PubChem (CID 165089492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).