2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C33H29BClN3O2 — CID 140829023

About 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 140829023) has the molecular formula C33H29BClN3O2 and a molecular weight of 545.88 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 140829023
• Molecular Formula: C33H29BClN3O2
• Molecular Weight: 545.88 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc(Cl)cc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C33H29BClN3O2/c1-32(2)33(3,4)40-34(39-32)28-20-19-26(35)21-27(28)22-15-17-25(18-16-22)31-37-29(23-11-7-5-8-12-23)36-30(38-31)24-13-9-6-10-14-24/h5-21H,1-4H3
• InChIKey: PLLSUGOAJDIFNX-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.88
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 140829023) is 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2ccc(Cl)cc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.

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

The InChIKey is PLLSUGOAJDIFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BClN3O2/c1-32(2)33(3,4)40-34(39-32)28-20-19-26(35)21-27(28)22-15-17-25(18-16-22)31-37-29(23-11-7-5-8-12-23)36-30(38-31)24-13-9-6-10-14-24/h5-21H,1-4H3.

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

2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 545.88 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140829023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).