5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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

C64H65BN2S2 — CID 171605657

About 5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 171605657) has the molecular formula C64H65BN2S2 and a molecular weight of 937.18 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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: 171605657
• Molecular Formula: C64H65BN2S2
• Molecular Weight: 937.18 g/mol
• Exact Mass: 936.47
• IUPAC Name: 5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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(C(C)(C)C)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4cc5ccccc5s4)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)c2sc3ccc(C(C)(C)C)cc3c21
• InChI: InChI=1S/C64H65BN2S2/c1-38-30-45(63(9,10)11)31-39(2)58(38)67-53-37-46(64(12,13)14)36-52-57(53)65(60-59(67)48-35-44(62(6,7)8)26-29-55(48)69-60)49-27-24-42(56-33-41-22-18-19-23-54(41)68-56)32-51(49)66(52)50-28-25-43(61(3,4)5)34-47(50)40-20-16-15-17-21-40/h15-37H,1-14H3
• InChIKey: BHAYUNPOOGOGPF-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.18
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 171605657) is 5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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(C(C)(C)C)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2ccc(-c4cc5ccccc5s4)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)c2sc3ccc(C(C)(C)C)cc3c21.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 BHAYUNPOOGOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65BN2S2/c1-38-30-45(63(9,10)11)31-39(2)58(38)67-53-37-46(64(12,13)14)36-52-57(53)65(60-59(67)48-35-44(62(6,7)8)26-29-55(48)69-60)49-27-24-42(56-33-41-22-18-19-23-54(41)68-56)32-51(49)66(52)50-28-25-43(61(3,4)5)34-47(50)40-20-16-15-17-21-40/h15-37H,1-14H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 937.18 g/mol, XLogP of 17.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-11,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 171605657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).