7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole

C53H33BN8 — CID 153474044

About 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole

7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole (PubChem CID 153474044) has the molecular formula C53H33BN8 and a molecular weight of 792.72 g/mol. Its IUPAC name is 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole.

Molecular Properties

• Compound Name: 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
• PubChem CID: 153474044
• Molecular Formula: C53H33BN8
• Molecular Weight: 792.72 g/mol
• Exact Mass: 792.29
• IUPAC Name: 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
• SMILES: c1cc(N2B3N(c4ncc5c(n4)-c4ccccc4-c4ccccc4-c4ccccc4-5)c4ccccc4N3c3ccccc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C53H33BN8/c1-2-19-37-36(18-1)38-20-3-4-22-40(38)42-33-55-52(57-51(42)41-23-6-5-21-39(37)41)62-50-31-14-13-30-49(50)61-48-29-12-11-28-47(48)60(54(61)62)35-17-15-16-34(32-35)58-45-26-9-10-27-46(45)59-44-25-8-7-24-43(44)56-53(58)59/h1-33H/b38-36-,39-37-,42-40-,51-41+
• InChIKey: HWNYSNBGMFQUOJ-YTUXMUBSSA-N
• XLogP: 12.63
• TPSA: 57.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.72
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

The IUPAC name of 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole (CID 153474044) is 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole.

What is the SMILES notation for 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

The canonical SMILES for 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole is c1cc(N2B3N(c4ncc5c(n4)-c4ccccc4-c4ccccc4-c4ccccc4-5)c4ccccc4N3c3ccccc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

The InChIKey is HWNYSNBGMFQUOJ-YTUXMUBSSA-N. The full InChI is InChI=1S/C53H33BN8/c1-2-19-37-36(18-1)38-20-3-4-22-40(38)42-33-55-52(57-51(42)41-23-6-5-21-39(37)41)62-50-31-14-13-30-49(50)61-48-29-12-11-28-47(48)60(54(61)62)35-17-15-16-34(32-35)58-45-26-9-10-27-46(45)59-44-25-8-7-24-43(44)56-53(58)59/h1-33H/b38-36-,39-37-,42-40-,51-41+.

What are the key properties of 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?

7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole has a molecular weight of 792.72 g/mol, XLogP of 12.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole is sourced from PubChem (CID 153474044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).