2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

C58H50BBr3O2 — CID 157477804

About 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (PubChem CID 157477804) has the molecular formula C58H50BBr3O2 and a molecular weight of 1029.56 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
• PubChem CID: 157477804
• Molecular Formula: C58H50BBr3O2
• Molecular Weight: 1029.56 g/mol
• Exact Mass: 1026.15
• IUPAC Name: 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c(C)cc1Br.Cc1cc(Br)c(C)cc1Br
• InChI: InChI=1S/C26H19Br.C24H23BO2.C8H8Br2/c1-16-14-26(27)17(2)13-24(16)18-11-12-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)25(23)15-18;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-5-3-8(10)6(2)4-7(5)9/h3-15H,1-2H3;5-15H,1-4H3;3-4H,1-2H3
• InChIKey: BVULRUGDHPQUFL-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.56
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (CID 157477804) is 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.Cc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c(C)cc1Br.Cc1cc(Br)c(C)cc1Br.

What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

The InChIKey is BVULRUGDHPQUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br.C24H23BO2.C8H8Br2/c1-16-14-26(27)17(2)13-24(16)18-11-12-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)25(23)15-18;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-5-3-8(10)6(2)4-7(5)9/h3-15H,1-2H3;5-15H,1-4H3;3-4H,1-2H3.

What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?

2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane has a molecular weight of 1029.56 g/mol, XLogP of 17.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 157477804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).