4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole

C84H56B8N16O3S — CID 159965224

About 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole

4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 159965224) has the molecular formula C84H56B8N16O3S and a molecular weight of 1456.04 g/mol. Its IUPAC name is 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

• Compound Name: 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole
• PubChem CID: 159965224
• Molecular Formula: C84H56B8N16O3S
• Molecular Weight: 1456.04 g/mol
• Exact Mass: 1456.52
• IUPAC Name: 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole
• SMILES: C1=CB2N(C=C1)B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN21.C1=CB2N3C=CC(c4cccc5c4oc4nc6ccccc6n45)=CB3N3C=CC=CB3N3C=CC(c4cccc5c4sc4nc6ccccc6n45)=CB3N2C=C1
• InChI: InChI=1S/C42H28B4N8O2.C42H28B4N8OS/c2*1-3-15-35-33(13-1)47-41-53(35)37-17-9-11-31(39(37)55-41)29-19-25-51-44-22-6-8-24-50(44)46-28-30(20-26-52(46)43-21-5-7-23-49(43)45(51)27-29)32-12-10-18-38-40(32)56-42-48-34-14-2-4-16-36(34)54(38)42/h2*1-28H
• InChIKey: ODVPUUMPESHWPV-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 134.54 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.04
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole?

The IUPAC name of 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 159965224) is 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole.

What is the SMILES notation for 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole?

The canonical SMILES for 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole is C1=CB2N(C=C1)B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN21.C1=CB2N3C=CC(c4cccc5c4oc4nc6ccccc6n45)=CB3N3C=CC=CB3N3C=CC(c4cccc5c4sc4nc6ccccc6n45)=CB3N2C=C1.

What is the InChIKey of 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole?

The InChIKey is ODVPUUMPESHWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28B4N8O2.C42H28B4N8OS/c2*1-3-15-35-33(13-1)47-41-53(35)37-17-9-11-31(39(37)55-41)29-19-25-51-44-22-6-8-24-50(44)46-28-30(20-26-52(46)43-21-5-7-23-49(43)45(51)27-29)32-12-10-18-38-40(32)56-42-48-34-14-2-4-16-36(34)54(38)42/h2*1-28H.

What are the key properties of 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole?

4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 1456.04 g/mol, XLogP of 16.07, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[16-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole;4-[16-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 159965224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).