5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole

C162H102B2N28 — CID 158575736

About 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole

5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole (PubChem CID 158575736) has the molecular formula C162H102B2N28 and a molecular weight of 2462.42 g/mol. Its IUPAC name is 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole.

Molecular Properties

• Compound Name: 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
• PubChem CID: 158575736
• Molecular Formula: C162H102B2N28
• Molecular Weight: 2462.42 g/mol
• Exact Mass: 2460.90
• IUPAC Name: 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)N3B(N4c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)N3B(N4c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)n2)cc1
• InChI: InChI=1S/C82H52BN13.C80H50BN15/c1-5-23-53(24-6-1)65-51-66(54-25-7-2-8-26-54)85-79(84-65)57-43-45-75-77(47-57)96-78-48-58(80-86-67(55-27-9-3-10-28-55)52-68(87-80)56-29-11-4-12-30-56)44-46-76(78)95(62-34-22-32-60(50-62)91-72-40-18-20-42-74(72)93-70-38-16-14-36-64(70)89-82(91)93)83(96)94(75)61-33-21-31-59(49-61)90-71-39-17-19-41-73(71)92-69-37-15-13-35-63(69)88-81(90)92;1-5-23-51(24-6-1)73-84-74(52-25-7-2-8-26-52)87-77(86-73)55-43-45-69-71(47-55)96-72-48-56(78-88-75(53-27-9-3-10-28-53)85-76(89-78)54-29-11-4-12-30-54)44-46-70(72)95(60-34-22-32-58(50-60)91-66-40-18-20-42-68(66)93-64-38-16-14-36-62(64)83-80(91)93)81(96)94(69)59-33-21-31-57(49-59)90-65-39-17-19-41-67(65)92-63-37-15-13-35-61(63)82-79(90)92/h1-52H;1-50H
• InChIKey: HSQCYYHDUMPOQJ-UHFFFAOYSA-N
• XLogP: 37.16
• TPSA: 237.26 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2462.42
LogP ≤ 5	37.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

The IUPAC name of 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole (CID 158575736) is 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole.

What is the SMILES notation for 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

The canonical SMILES for 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)N3B(N4c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)N3B(N4c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc43)n2)cc1.

What is the InChIKey of 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

The InChIKey is HSQCYYHDUMPOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H52BN13.C80H50BN15/c1-5-23-53(24-6-1)65-51-66(54-25-7-2-8-26-54)85-79(84-65)57-43-45-75-77(47-57)96-78-48-58(80-86-67(55-27-9-3-10-28-55)52-68(87-80)56-29-11-4-12-30-56)44-46-76(78)95(62-34-22-32-60(50-62)91-72-40-18-20-42-74(72)93-70-38-16-14-36-64(70)89-82(91)93)83(96)94(75)61-33-21-31-59(49-61)90-71-39-17-19-41-73(71)92-69-37-15-13-35-63(69)88-81(90)92;1-5-23-51(24-6-1)73-84-74(52-25-7-2-8-26-52)87-77(86-73)55-43-45-69-71(47-55)96-72-48-56(78-88-75(53-27-9-3-10-28-53)85-76(89-78)54-29-11-4-12-30-54)44-46-70(72)95(60-34-22-32-58(50-60)91-66-40-18-20-42-68(66)93-64-38-16-14-36-62(64)83-80(91)93)81(96)94(69)59-33-21-31-57(49-59)90-65-39-17-19-41-67(65)92-63-37-15-13-35-61(63)82-79(90)92/h1-52H;1-50H.

What are the key properties of 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole has a molecular weight of 2462.42 g/mol, XLogP of 37.16, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole is sourced from PubChem (CID 158575736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).