1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)

C80H67B2BrCl2N6O4 — CID 159834107

About 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)

1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine) (PubChem CID 159834107) has the molecular formula C80H67B2BrCl2N6O4 and a molecular weight of 1348.89 g/mol. Its IUPAC name is 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine).

Molecular Properties

• Compound Name: 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)
• PubChem CID: 159834107
• Molecular Formula: C80H67B2BrCl2N6O4
• Molecular Weight: 1348.89 g/mol
• Exact Mass: 1346.40
• IUPAC Name: 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C.Clc1cc(Cl)cc(Br)c1
• InChI: InChI=1S/2C37H32BN3O2.C6H3BrCl2/c2*1-36(2)37(3,4)43-38(42-36)32-24-23-29(30-17-11-12-18-31(30)32)25-19-21-28(22-20-25)35-40-33(26-13-7-5-8-14-26)39-34(41-35)27-15-9-6-10-16-27;7-4-1-5(8)3-6(9)2-4/h2*5-24H,1-4H3;1-3H
• InChIKey: NNVJPOAIQYTLMW-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1348.89
LogP ≤ 5	19.74
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 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)?

The IUPAC name of 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine) (CID 159834107) is 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine).

What is the SMILES notation for 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)?

The canonical SMILES for 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine) is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C.Clc1cc(Cl)cc(Br)c1.

What is the InChIKey of 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)?

The InChIKey is NNVJPOAIQYTLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H32BN3O2.C6H3BrCl2/c2*1-36(2)37(3,4)43-38(42-36)32-24-23-29(30-17-11-12-18-31(30)32)25-19-21-28(22-20-25)35-40-33(26-13-7-5-8-14-26)39-34(41-35)27-15-9-6-10-16-27;7-4-1-5(8)3-6(9)2-4/h2*5-24H,1-4H3;1-3H.

What are the key properties of 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine)?

1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine) has a molecular weight of 1348.89 g/mol, XLogP of 19.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3,5-dichlorobenzene;bis(2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine) is sourced from PubChem (CID 159834107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).