5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C56H52BBrN8O2 — CID 158416429

About 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 158416429) has the molecular formula C56H52BBrN8O2 and a molecular weight of 959.80 g/mol. Its IUPAC name is 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 158416429
• Molecular Formula: C56H52BBrN8O2
• Molecular Weight: 959.80 g/mol
• Exact Mass: 958.35
• IUPAC Name: 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: Brc1cc2cccnc2c2ncccc12.Cc1nc(C)c(C)c(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)n1.Cc1nc(C)c(C)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1
• InChI: InChI=1S/C25H20N4.C19H25BN2O2.C12H7BrN2/c1-15-16(2)28-17(3)29-23(15)19-10-8-18(9-11-19)22-14-20-6-4-12-26-24(20)25-21(22)7-5-13-27-25;1-12-13(2)21-14(3)22-17(12)15-8-10-16(11-9-15)20-23-18(4,5)19(6,7)24-20;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h4-14H,1-3H3;8-11H,1-7H3;1-7H
• InChIKey: GZYKNHWYVJHBIM-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.80
LogP ≤ 5	12.75
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-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 158416429) is 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

What is the SMILES notation for 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The canonical SMILES for 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1cc2cccnc2c2ncccc12.Cc1nc(C)c(C)c(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)n1.Cc1nc(C)c(C)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1.

What is the InChIKey of 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The InChIKey is GZYKNHWYVJHBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4.C19H25BN2O2.C12H7BrN2/c1-15-16(2)28-17(3)29-23(15)19-10-8-18(9-11-19)22-14-20-6-4-12-26-24(20)25-21(22)7-5-13-27-25;1-12-13(2)21-14(3)22-17(12)15-8-10-16(11-9-15)20-23-18(4,5)19(6,7)24-20;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h4-14H,1-3H3;8-11H,1-7H3;1-7H.

What are the key properties of 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 959.80 g/mol, XLogP of 12.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,10-phenanthroline;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2,4,5-trimethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 158416429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).