(3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine

C58H38BBr2ClN6O2 — CID 157270205

About (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine

(3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine (PubChem CID 157270205) has the molecular formula C58H38BBr2ClN6O2 and a molecular weight of 1057.06 g/mol. Its IUPAC name is (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine
• PubChem CID: 157270205
• Molecular Formula: C58H38BBr2ClN6O2
• Molecular Weight: 1057.06 g/mol
• Exact Mass: 1054.12
• IUPAC Name: (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine
• SMILES: Brc1cccc(-c2nc(-c3cccc4ccccc34)nc(-c3cccc4ccccc34)n2)c1.Clc1nc(-c2cccc3ccccc23)nc(-c2cccc3ccccc23)n1.OB(O)c1cccc(Br)c1
• InChI: InChI=1S/C29H18BrN3.C23H14ClN3.C6H6BBrO2/c30-22-13-5-12-21(18-22)27-31-28(25-16-6-10-19-8-1-3-14-23(19)25)33-29(32-27)26-17-7-11-20-9-2-4-15-24(20)26;24-23-26-21(19-13-5-9-15-7-1-3-11-17(15)19)25-22(27-23)20-14-6-10-16-8-2-4-12-18(16)20;8-6-3-1-2-5(4-6)7(9)10/h1-18H;1-14H;1-4,9-10H
• InChIKey: AYLFVRCPGCTVGS-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.06
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The IUPAC name of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine (CID 157270205) is (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine.

What is the SMILES notation for (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The canonical SMILES for (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine is Brc1cccc(-c2nc(-c3cccc4ccccc34)nc(-c3cccc4ccccc34)n2)c1.Clc1nc(-c2cccc3ccccc23)nc(-c2cccc3ccccc23)n1.OB(O)c1cccc(Br)c1.

What is the InChIKey of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine?

The InChIKey is AYLFVRCPGCTVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrN3.C23H14ClN3.C6H6BBrO2/c30-22-13-5-12-21(18-22)27-31-28(25-16-6-10-19-8-1-3-14-23(19)25)33-29(32-27)26-17-7-11-20-9-2-4-15-24(20)26;24-23-26-21(19-13-5-9-15-7-1-3-11-17(15)19)25-22(27-23)20-14-6-10-16-8-2-4-12-18(16)20;8-6-3-1-2-5(4-6)7(9)10/h1-18H;1-14H;1-4,9-10H.

What are the key properties of (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine?

(3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine has a molecular weight of 1057.06 g/mol, XLogP of 14.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)boronic acid;2-(3-bromophenyl)-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-chloro-4,6-dinaphthalen-1-yl-1,3,5-triazine is sourced from PubChem (CID 157270205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).