4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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

C58H49BN2S3 — CID 171605114

About 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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

4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 171605114) has the molecular formula C58H49BN2S3 and a molecular weight of 881.06 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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: 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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: 171605114
• Molecular Formula: C58H49BN2S3
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.32
• IUPAC Name: 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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)c1N1c2cccc3c2B(c2cc(-c4cc5ccccc5s4)ccc2N3c2ccc(-c3cc4ccccc4s3)cc2)c2sc3ccc(C(C)(C)C)cc3c21
• InChI: InChI=1S/C58H49BN2S3/c1-34-28-41(58(6,7)8)29-35(2)54(34)61-47-17-13-16-46-53(47)59(56-55(61)43-33-40(57(3,4)5)23-27-50(43)64-56)44-30-39(52-32-38-15-10-12-19-49(38)63-52)22-26-45(44)60(46)42-24-20-36(21-25-42)51-31-37-14-9-11-18-48(37)62-51/h9-33H,1-8H3
• InChIKey: HBCUZNNZTQHRMM-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 6.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 171605114) is 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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)c1N1c2cccc3c2B(c2cc(-c4cc5ccccc5s4)ccc2N3c2ccc(-c3cc4ccccc4s3)cc2)c2sc3ccc(C(C)(C)C)cc3c21.

What is the InChIKey of 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 HBCUZNNZTQHRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49BN2S3/c1-34-28-41(58(6,7)8)29-35(2)54(34)61-47-17-13-16-46-53(47)59(56-55(61)43-33-40(57(3,4)5)23-27-50(43)64-56)44-30-39(52-32-38-15-10-12-19-49(38)63-52)22-26-45(44)60(46)42-24-20-36(21-25-42)51-31-37-14-9-11-18-48(37)62-51/h9-33H,1-8H3.

What are the key properties of 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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?

4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 881.06 g/mol, XLogP of 15.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-2-yl)-8-[4-(1-benzothiophen-2-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-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 171605114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).