4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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

C59H51BN2OS2 — CID 171605427

About 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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 171605427) has the molecular formula C59H51BN2OS2 and a molecular weight of 879.02 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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: 171605427
• Molecular Formula: C59H51BN2OS2
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.35
• IUPAC Name: 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc(-c3csc4ccccc34)ccc1N2c1ccc(-c2csc3ccccc23)cc1
• InChI: InChI=1S/C59H51BN2OS2/c1-34-26-49-54-50(27-34)62(55-35(2)28-40(29-36(55)3)59(7,8)9)56-44-31-39(58(4,5)6)21-25-51(44)63-57(56)60(54)47-30-38(46-33-65-53-17-13-11-15-43(46)53)20-24-48(47)61(49)41-22-18-37(19-23-41)45-32-64-52-16-12-10-14-42(45)52/h10-33H,1-9H3
• InChIKey: NGAGQXPWLQRENR-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	15.80
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-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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 171605427) is 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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 Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc(-c3csc4ccccc34)ccc1N2c1ccc(-c2csc3ccccc23)cc1.

What is the InChIKey of 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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 NGAGQXPWLQRENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51BN2OS2/c1-34-26-49-54-50(27-34)62(55-35(2)28-40(29-36(55)3)59(7,8)9)56-44-31-39(58(4,5)6)21-25-51(44)63-57(56)60(54)47-30-38(46-33-65-53-17-13-11-15-43(46)53)20-24-48(47)61(49)41-22-18-37(19-23-41)45-32-64-52-16-12-10-14-42(45)52/h10-33H,1-9H3.

What are the key properties of 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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 879.02 g/mol, XLogP of 15.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-3-yl)-8-[4-(1-benzothiophen-3-yl)phenyl]-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-22-oxa-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 171605427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).