3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole

C90H68BBr3N10O2 — CID 158809981

About 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole

3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole (PubChem CID 158809981) has the molecular formula C90H68BBr3N10O2 and a molecular weight of 1572.13 g/mol. Its IUPAC name is 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole
• PubChem CID: 158809981
• Molecular Formula: C90H68BBr3N10O2
• Molecular Weight: 1572.13 g/mol
• Exact Mass: 1568.32
• IUPAC Name: 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole
• SMILES: Brc1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)cc1.CC1(C)OB(c2cccc(-c3cccnc3)c2)OC1(C)C.c1cncc(-c2cccc(-c3ccc(-c4nnc(-c5ccc(-c6cccc(-c7cccnc7)c6)cc5)n4-c4ccc(-c5cccc(-c6cccnc6)c5)cc4)cc3)c2)c1
• InChI: InChI=1S/C53H36N6.C20H12Br3N3.C17H20BNO2/c1-7-42(31-45(10-1)48-13-4-28-54-34-48)37-16-20-40(21-17-37)52-57-58-53(41-22-18-38(19-23-41)43-8-2-11-46(32-43)49-14-5-29-55-35-49)59(52)51-26-24-39(25-27-51)44-9-3-12-47(33-44)50-15-6-30-56-36-50;21-15-5-1-13(2-6-15)19-24-25-20(14-3-7-16(22)8-4-14)26(19)18-11-9-17(23)10-12-18;1-16(2)17(3,4)21-18(20-16)15-9-5-7-13(11-15)14-8-6-10-19-12-14/h1-36H;1-12H;5-12H,1-4H3
• InChIKey: IUODBODFXSTEAA-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 131.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.13
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole?

The IUPAC name of 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole (CID 158809981) is 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole.

What is the SMILES notation for 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole?

The canonical SMILES for 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole is Brc1ccc(-c2nnc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)cc1.CC1(C)OB(c2cccc(-c3cccnc3)c2)OC1(C)C.c1cncc(-c2cccc(-c3ccc(-c4nnc(-c5ccc(-c6cccc(-c7cccnc7)c6)cc5)n4-c4ccc(-c5cccc(-c6cccnc6)c5)cc4)cc3)c2)c1.

What is the InChIKey of 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole?

The InChIKey is IUODBODFXSTEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N6.C20H12Br3N3.C17H20BNO2/c1-7-42(31-45(10-1)48-13-4-28-54-34-48)37-16-20-40(21-17-37)52-57-58-53(41-22-18-38(19-23-41)43-8-2-11-46(32-43)49-14-5-29-55-35-49)59(52)51-26-24-39(25-27-51)44-9-3-12-47(33-44)50-15-6-30-56-36-50;21-15-5-1-13(2-6-15)19-24-25-20(14-3-7-16(22)8-4-14)26(19)18-11-9-17(23)10-12-18;1-16(2)17(3,4)21-18(20-16)15-9-5-7-13(11-15)14-8-6-10-19-12-14/h1-36H;1-12H;5-12H,1-4H3.

What are the key properties of 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole?

3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole has a molecular weight of 1572.13 g/mol, XLogP of 22.72, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3,5-bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole is sourced from PubChem (CID 158809981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).