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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine

C122H82B12N22O4S2 — CID 161103888

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine (PubChem CID 161103888) has the molecular formula C122H82B12N22O4S2 and a molecular weight of 2114.03 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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine.

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161103888
• Molecular Formula: C122H82B12N22O4S2
• Molecular Weight: 2114.03 g/mol
• Exact Mass: 2114.74
• 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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine
• SMILES: C1=CB2N(C=C1)B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN21.C1=CB2N(C=C1)B1C=C(c3cccc4c3oc3ncccc34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3oc3ncccc34)C=CN21.C1=CB2N(C=C1)B1C=C(c3cccc4c3sc3nc5ccccc5n34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3sc3nc5ccccc5n34)C=CN21
• InChI: InChI=1S/C42H28B4N8O2.C42H28B4N8S2.C38H26B4N6O2/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;1-3-21-45-39(17-1)47-23-15-27(29-9-5-11-31-33-13-7-19-43-37(33)49-35(29)31)26-42(47)46-22-4-2-18-40(46)48-24-16-28(25-41(45)48)30-10-6-12-32-34-14-8-20-44-38(34)50-36(30)32/h2*1-28H;1-26H
• InChIKey: UIUIZWKFGGXJAV-UHFFFAOYSA-N
• XLogP: 23.83
• TPSA: 186.42 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.03
LogP ≤ 5	23.83
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 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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine?

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine (CID 161103888) 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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine.

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine?

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine is C1=CB2N(C=C1)B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3oc3nc5ccccc5n34)C=CN21.C1=CB2N(C=C1)B1C=C(c3cccc4c3oc3ncccc34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3oc3ncccc34)C=CN21.C1=CB2N(C=C1)B1C=C(c3cccc4c3sc3nc5ccccc5n34)C=CN1B1C=CC=CN1B1C=C(c3cccc4c3sc3nc5ccccc5n34)C=CN21.

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is UIUIZWKFGGXJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28B4N8O2.C42H28B4N8S2.C38H26B4N6O2/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;1-3-21-45-39(17-1)47-23-15-27(29-9-5-11-31-33-13-7-19-43-37(33)49-35(29)31)26-42(47)46-22-4-2-18-40(46)48-24-16-28(25-41(45)48)30-10-6-12-32-34-14-8-20-44-38(34)50-36(30)32/h2*1-28H;1-26H.

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine?

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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 2114.03 g/mol, XLogP of 23.83, 6 rotatable bonds, 0 hydrogen bond donors, and 28 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]benzothiazole;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;8-[16-([1]benzofuro[2,3-b]pyridin-8-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]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161103888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).