5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C61H55BN2S3 — CID 171604937

About 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171604937) has the molecular formula C61H55BN2S3 and a molecular weight of 923.14 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 171604937
• Molecular Formula: C61H55BN2S3
• Molecular Weight: 923.14 g/mol
• Exact Mass: 922.36
• IUPAC Name: 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(C(C)C)cc3c2B(c2ccc(-c4cc5ccccc5s4)cc2N3c2cccc(-c3cc4ccccc4s3)c2)c2c1sc1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C61H55BN2S3/c1-35(2)42-30-49-57-50(31-42)64(58-36(3)26-44(27-37(58)4)61(8,9)10)59-56(46-34-43(60(5,6)7)23-25-53(46)67-59)62(57)47-24-22-41(55-33-40-17-12-14-21-52(40)66-55)29-48(47)63(49)45-19-15-18-38(28-45)54-32-39-16-11-13-20-51(39)65-54/h11-35H,1-10H3
• InChIKey: OVFVKMHZRXCYMS-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.14
LogP ≤ 5	17.08
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 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171604937) is 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(C(C)C)cc3c2B(c2ccc(-c4cc5ccccc5s4)cc2N3c2cccc(-c3cc4ccccc4s3)c2)c2c1sc1ccc(C(C)(C)C)cc21.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is OVFVKMHZRXCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55BN2S3/c1-35(2)42-30-49-57-50(31-42)64(58-36(3)26-44(27-37(58)4)61(8,9)10)59-56(46-34-43(60(5,6)7)23-25-53(46)67-59)62(57)47-24-22-41(55-33-40-17-12-14-21-52(40)66-55)29-48(47)63(49)45-19-15-18-38(28-45)54-32-39-16-11-13-20-51(39)65-54/h11-35H,1-10H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 923.14 g/mol, XLogP of 17.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171604937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).