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

C90H71B2BrN12O4 — CID 159457163

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

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (PubChem CID 159457163) has the molecular formula C90H71B2BrN12O4 and a molecular weight of 1486.17 g/mol. Its IUPAC name is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 159457163
• Molecular Formula: C90H71B2BrN12O4
• Molecular Weight: 1486.17 g/mol
• Exact Mass: 1484.51
• IUPAC Name: 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
• SMILES: Brc1ccnc2c1ccc1cccnc12.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1
• InChI: InChI=1S/C45H27N7.C33H37B2N3O4.C12H7BrN2/c1-3-9-30(10-4-1)43-50-44(31-11-5-2-6-12-31)52-45(51-43)34-26-32(35-19-23-48-41-37(35)17-15-28-13-7-21-46-39(28)41)25-33(27-34)36-20-24-49-42-38(36)18-16-29-14-8-22-47-40(29)42;1-30(2)31(3,4)40-34(39-30)25-19-24(20-26(21-25)35-41-32(5,6)33(7,8)42-35)29-37-27(22-15-11-9-12-16-22)36-28(38-29)23-17-13-10-14-18-23;13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-27H;9-21H,1-8H3;1-7H
• InChIKey: LUCXUYGCGBIIEH-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 191.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.17
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline (CID 159457163) is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is Brc1ccnc2c1ccc1cccnc12.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccnc5c4ccc4cccnc45)cc(-c4ccnc5c4ccc4cccnc45)c3)n2)cc1.

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

The InChIKey is LUCXUYGCGBIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7.C33H37B2N3O4.C12H7BrN2/c1-3-9-30(10-4-1)43-50-44(31-11-5-2-6-12-31)52-45(51-43)34-26-32(35-19-23-48-41-37(35)17-15-28-13-7-21-46-39(28)41)25-33(27-34)36-20-24-49-42-38(36)18-16-29-14-8-22-47-40(29)42;1-30(2)31(3,4)40-34(39-30)25-19-24(20-26(21-25)35-41-32(5,6)33(7,8)42-35)29-37-27(22-15-11-9-12-16-22)36-28(38-29)23-17-13-10-14-18-23;13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-27H;9-21H,1-8H3;1-7H.

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

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline has a molecular weight of 1486.17 g/mol, XLogP of 19.42, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-bromo-1,10-phenanthroline;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 159457163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).