1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

C84H64BBr2IN6O2 — CID 157133342

About 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 157133342) has the molecular formula C84H64BBr2IN6O2 and a molecular weight of 1487.00 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 157133342
• Molecular Formula: C84H64BBr2IN6O2
• Molecular Weight: 1487.00 g/mol
• Exact Mass: 1484.26
• IUPAC Name: 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: Brc1ccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)c2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)c2)OC1(C)C
• InChI: InChI=1S/C39H34BN3O2.C39H26BrN3.C6H4BrI/c1-38(2)39(3,4)45-40(44-38)34-20-12-18-32(26-34)31-17-11-19-33(25-31)37-42-35(29-15-9-6-10-16-29)41-36(43-37)30-23-21-28(22-24-30)27-13-7-5-8-14-27;40-36-23-21-29(22-24-36)32-13-7-14-33(25-32)34-15-8-16-35(26-34)39-42-37(30-11-5-2-6-12-30)41-38(43-39)31-19-17-28(18-20-31)27-9-3-1-4-10-27;7-5-1-3-6(8)4-2-5/h5-26H,1-4H3;1-26H;1-4H
• InChIKey: AJIGAGFFCSQKMK-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1487.00
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 157133342) is 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is Brc1ccc(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)c2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)c2)OC1(C)C.

What is the InChIKey of 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is AJIGAGFFCSQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BN3O2.C39H26BrN3.C6H4BrI/c1-38(2)39(3,4)45-40(44-38)34-20-12-18-32(26-34)31-17-11-19-33(25-31)37-42-35(29-15-9-6-10-16-29)41-36(43-37)30-23-21-28(22-24-30)27-13-7-5-8-14-27;40-36-23-21-29(22-24-36)32-13-7-14-33(25-32)34-15-8-16-35(26-34)39-42-37(30-11-5-2-6-12-30)41-38(43-39)31-19-17-28(18-20-31)27-9-3-1-4-10-27;7-5-1-3-6(8)4-2-5/h5-26H,1-4H3;1-26H;1-4H.

What are the key properties of 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 1487.00 g/mol, XLogP of 22.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-iodobenzene;2-[3-[3-(4-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 157133342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).