3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C72H52BBr3N10O2 — CID 159921213

About 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 159921213) has the molecular formula C72H52BBr3N10O2 and a molecular weight of 1339.80 g/mol. Its IUPAC name is 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 159921213
• Molecular Formula: C72H52BBr3N10O2
• Molecular Weight: 1339.80 g/mol
• Exact Mass: 1336.19
• IUPAC Name: 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
• SMILES: Brc1cnc2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cnc32)c1.Brc1cnc2c(ccc3cc(Br)cnc32)c1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C33H20BrN5.C27H26BN3O2.C12H6Br2N2/c34-28-18-26-16-15-25-17-27(19-35-29(25)30(26)36-20-28)21-11-13-24(14-12-21)33-38-31(22-7-3-1-4-8-22)37-32(39-33)23-9-5-2-6-10-23;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-20H;5-18H,1-4H3;1-6H
• InChIKey: NYKMHIGYEGAFBX-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 147.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.80
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 159921213) is 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is Brc1cnc2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cnc32)c1.Brc1cnc2c(ccc3cc(Br)cnc32)c1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.

What is the InChIKey of 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is NYKMHIGYEGAFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN5.C27H26BN3O2.C12H6Br2N2/c34-28-18-26-16-15-25-17-27(19-35-29(25)30(26)36-20-28)21-11-13-24(14-12-21)33-38-31(22-7-3-1-4-8-22)37-32(39-33)23-9-5-2-6-10-23;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-20H;5-18H,1-4H3;1-6H.

What are the key properties of 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?

3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 1339.80 g/mol, XLogP of 17.88, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;3,8-dibromo-1,10-phenanthroline;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 159921213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).