5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene

C54H43BN2O2S2 — CID 171049674

About 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene

5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene (PubChem CID 171049674) has the molecular formula C54H43BN2O2S2 and a molecular weight of 826.90 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene.

Molecular Properties

• Compound Name: 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene
• PubChem CID: 171049674
• Molecular Formula: C54H43BN2O2S2
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.29
• IUPAC Name: 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCO4)B3c1ccc(-c3cc4ccccc4s3)cc1N2c1cccc(-c2cc3ccccc3s2)c1
• InChI: InChI=1S/C54H43BN2O2S2/c1-31-22-43-50-44(23-31)57(51-32(2)24-38(25-33(51)3)54(4,5)6)52-41(20-21-45-53(52)59-30-58-45)55(50)40-19-18-37(49-29-36-13-8-10-17-47(36)61-49)27-42(40)56(43)39-15-11-14-34(26-39)48-28-35-12-7-9-16-46(35)60-48/h7-29H,30H2,1-6H3
• InChIKey: DAZWTLJADBWLSY-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.90
LogP ≤ 5	13.48
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)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

The IUPAC name of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene (CID 171049674) is 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene.

What is the SMILES notation for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

The canonical SMILES for 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCO4)B3c1ccc(-c3cc4ccccc4s3)cc1N2c1cccc(-c2cc3ccccc3s2)c1.

What is the InChIKey of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

The InChIKey is DAZWTLJADBWLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43BN2O2S2/c1-31-22-43-50-44(23-31)57(51-32(2)24-38(25-33(51)3)54(4,5)6)52-41(20-21-45-53(52)59-30-58-45)55(50)40-19-18-37(49-29-36-13-8-10-17-47(36)61-49)27-42(40)56(43)39-15-11-14-34(26-39)48-28-35-12-7-9-16-46(35)60-48/h7-29H,30H2,1-6H3.

What are the key properties of 5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene?

5-(1-benzothiophen-2-yl)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene has a molecular weight of 826.90 g/mol, XLogP of 13.48, 4 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)-8-[3-(1-benzothiophen-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene is sourced from PubChem (CID 171049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).