5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C88H68BBrN8O2 — CID 157229402

About 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 157229402) has the molecular formula C88H68BBrN8O2 and a molecular weight of 1360.28 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 157229402
• Molecular Formula: C88H68BBrN8O2
• Molecular Weight: 1360.28 g/mol
• Exact Mass: 1358.47
• IUPAC Name: 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)OC1(C)C.Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cn1.Cc1ccc(Br)cn1
• InChI: InChI=1S/C41H34BN3O2.C41H28N4.C6H6BrN/c1-40(2)41(3,4)47-42(46-40)32-24-30(36-26-29-19-11-12-20-33(29)34-21-13-14-22-35(34)36)23-31(25-32)39-44-37(27-15-7-5-8-16-27)43-38(45-39)28-17-9-6-10-18-28;1-27-20-21-31(26-42-27)32-22-33(38-25-30-16-8-9-17-35(30)36-18-10-11-19-37(36)38)24-34(23-32)41-44-39(28-12-4-2-5-13-28)43-40(45-41)29-14-6-3-7-15-29;1-5-2-3-6(7)4-8-5/h5-26H,1-4H3;2-26H,1H3;2-4H,1H3
• InChIKey: ATXUAHCYQJWLDT-UHFFFAOYSA-N
• XLogP: 21.51
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.28
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 157229402) is 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)OC1(C)C.Cc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cn1.Cc1ccc(Br)cn1.

What is the InChIKey of 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ATXUAHCYQJWLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34BN3O2.C41H28N4.C6H6BrN/c1-40(2)41(3,4)47-42(46-40)32-24-30(36-26-29-19-11-12-20-33(29)34-21-13-14-22-35(34)36)23-31(25-32)39-44-37(27-15-7-5-8-16-27)43-38(45-39)28-17-9-6-10-18-28;1-27-20-21-31(26-42-27)32-22-33(38-25-30-16-8-9-17-35(30)36-18-10-11-19-37(36)38)24-34(23-32)41-44-39(28-12-4-2-5-13-28)43-40(45-41)29-14-6-3-7-15-29;1-5-2-3-6(7)4-8-5/h5-26H,1-4H3;2-26H,1H3;2-4H,1H3.

What are the key properties of 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1360.28 g/mol, XLogP of 21.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 157229402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).