5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C66H53BN2S4 — CID 171605259

About 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 171605259) has the molecular formula C66H53BN2S4 and a molecular weight of 1013.24 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 171605259
• Molecular Formula: C66H53BN2S4
• Molecular Weight: 1013.24 g/mol
• Exact Mass: 1012.32
• IUPAC Name: 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: Cc1cc(-c2cc3ccccc3s2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4cc5ccccc5s4)cc2N3c2cccc(-c3cc4ccccc4s3)c2)c2sc3ccc(C(C)(C)C)cc3c21
• InChI: InChI=1S/C66H53BN2S4/c1-38-28-45(60-34-43-18-11-14-23-56(43)72-60)29-39(2)62(38)69-53-37-47(66(6,7)8)36-52-61(53)67(64-63(69)49-35-46(65(3,4)5)25-27-57(49)73-64)50-26-24-44(59-33-42-17-10-13-22-55(42)71-59)31-51(50)68(52)48-20-15-19-40(30-48)58-32-41-16-9-12-21-54(41)70-58/h9-37H,1-8H3
• InChIKey: LSSGAPOTSWJEKX-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.24
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 171605259) is 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is Cc1cc(-c2cc3ccccc3s2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4cc5ccccc5s4)cc2N3c2cccc(-c3cc4ccccc4s3)c2)c2sc3ccc(C(C)(C)C)cc3c21.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is LSSGAPOTSWJEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53BN2S4/c1-38-28-45(60-34-43-18-11-14-23-56(43)72-60)29-39(2)62(38)69-53-37-47(66(6,7)8)36-52-61(53)67(64-63(69)49-35-46(65(3,4)5)25-27-57(49)73-64)50-26-24-44(59-33-42-17-10-13-22-55(42)71-59)31-51(50)68(52)48-20-15-19-40(30-48)58-32-41-16-9-12-21-54(41)70-58/h9-37H,1-8H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 1013.24 g/mol, XLogP of 18.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-8-[3-(1-benzothiophen-2-yl)phenyl]-11,18-ditert-butyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 171605259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).