5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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

C61H59BN2OS — CID 171605159

About 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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

5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 171605159) has the molecular formula C61H59BN2OS and a molecular weight of 879.03 g/mol. Its IUPAC name is 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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: 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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: 171605159
• Molecular Formula: C61H59BN2OS
• Molecular Weight: 879.03 g/mol
• Exact Mass: 878.44
• IUPAC Name: 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)B3c1ccc(-c3csc4ccccc34)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C61H59BN2OS/c1-36-28-51-55-52(29-36)64(56-37(2)30-43(31-38(56)3)61(10,11)12)57-46-34-42(60(7,8)9)24-27-53(46)65-58(57)62(55)48-25-22-40(47-35-66-54-21-17-16-20-44(47)54)32-50(48)63(51)49-26-23-41(59(4,5)6)33-45(49)39-18-14-13-15-19-39/h13-35H,1-12H3
• InChIKey: TUIYCTVLOFFCCU-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.03
LogP ≤ 5	15.88
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-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 171605159) is 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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)B3c1ccc(-c3csc4ccccc34)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 TUIYCTVLOFFCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59BN2OS/c1-36-28-51-55-52(29-36)64(56-37(2)30-43(31-38(56)3)61(10,11)12)57-46-34-42(60(7,8)9)24-27-53(46)65-58(57)62(55)48-25-22-40(47-35-66-54-21-17-16-20-44(47)54)32-50(48)63(51)49-26-23-41(59(4,5)6)33-45(49)39-18-14-13-15-19-39/h13-35H,1-12H3.

What are the key properties of 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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?

5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 879.03 g/mol, XLogP of 15.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzothiophen-3-yl)-18-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-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 171605159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).