3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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

C100H88B8N16O2S2 — CID 158511481

About 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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

3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 158511481) has the molecular formula C100H88B8N16O2S2 and a molecular weight of 1696.54 g/mol. Its IUPAC name is 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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: 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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: 158511481
• Molecular Formula: C100H88B8N16O2S2
• Molecular Weight: 1696.54 g/mol
• Exact Mass: 1696.75
• IUPAC Name: 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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: CC(C)(C)c1ccc2c(oc3nc4ccccc4n32)c1C1=CB2N3C=CC=CB3N3C=CC(c4c(C(C)(C)C)ccc5c4oc4nc6ccccc6n45)=CB3N3C=CC=CB3N2C=C1.CC(C)(C)c1ccc2c(sc3nc4ccccc4n32)c1C1=CB2N3C=CC=CB3N3C=CC(c4c(C(C)(C)C)ccc5c4sc4nc6ccccc6n45)=CB3N3C=CC=CB3N2C=C1
• InChI: InChI=1S/C50H44B4N8O2.C50H44B4N8S2/c2*1-49(2,3)35-19-21-41-45(63-47-55-37-15-7-9-17-39(37)61(41)47)43(35)33-23-29-59-52-26-12-14-28-58(52)54-32-34(24-30-60(54)51-25-11-13-27-57(51)53(59)31-33)44-36(50(4,5)6)20-22-42-46(44)64-48-56-38-16-8-10-18-40(38)62(42)48/h2*7-32H,1-6H3
• InChIKey: HLCOHLDWAVYJOY-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 121.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.54
LogP ≤ 5	21.73
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 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 158511481) is 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 CC(C)(C)c1ccc2c(oc3nc4ccccc4n32)c1C1=CB2N3C=CC=CB3N3C=CC(c4c(C(C)(C)C)ccc5c4oc4nc6ccccc6n45)=CB3N3C=CC=CB3N2C=C1.CC(C)(C)c1ccc2c(sc3nc4ccccc4n32)c1C1=CB2N3C=CC=CB3N3C=CC(c4c(C(C)(C)C)ccc5c4sc4nc6ccccc6n45)=CB3N3C=CC=CB3N2C=C1.

What is the InChIKey of 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 HLCOHLDWAVYJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44B4N8O2.C50H44B4N8S2/c2*1-49(2,3)35-19-21-41-45(63-47-55-37-15-7-9-17-39(37)61(41)47)43(35)33-23-29-59-52-26-12-14-28-58(52)54-32-34(24-30-60(54)51-25-11-13-27-57(51)53(59)31-33)44-36(50(4,5)6)20-22-42-46(44)64-48-56-38-16-8-10-18-40(38)62(42)48/h2*7-32H,1-6H3.

What are the key properties of 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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?

3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 1696.54 g/mol, XLogP of 21.73, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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;3-tert-butyl-4-[16-(3-tert-butylbenzimidazolo[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 158511481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).