8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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

C59H63BN2OS — CID 171604888

About 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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

8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 171604888) has the molecular formula C59H63BN2OS and a molecular weight of 859.04 g/mol. Its IUPAC name is 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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: 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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: 171604888
• Molecular Formula: C59H63BN2OS
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.48
• IUPAC Name: 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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: Cc1cc(-c2cc3ccccc3s2)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3oc4ccc(C(C)(C)C)cc4c3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(C(C)C)cc1c32
• InChI: InChI=1S/C59H63BN2OS/c1-33(2)39-28-47-52-48(29-39)62(54-36(5)26-43(27-37(54)6)59(13,14)15)55-44-31-41(57(7,8)9)21-23-49(44)63-56(55)60(52)45-32-42(58(10,11)12)20-22-46(45)61(47)53-34(3)24-40(25-35(53)4)51-30-38-18-16-17-19-50(38)64-51/h16-33H,1-15H3
• InChIKey: IWVWMRNQCRJREI-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	15.65
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 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 171604888) is 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 Cc1cc(-c2cc3ccccc3s2)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3oc4ccc(C(C)(C)C)cc4c3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(C(C)C)cc1c32.

What is the InChIKey of 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 IWVWMRNQCRJREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63BN2OS/c1-33(2)39-28-47-52-48(29-39)62(54-36(5)26-43(27-37(54)6)59(13,14)15)55-44-31-41(57(7,8)9)21-23-49(44)63-56(55)60(52)45-32-42(58(10,11)12)20-22-46(45)61(47)53-34(3)24-40(25-35(53)4)51-30-38-18-16-17-19-50(38)64-51/h16-33H,1-15H3.

What are the key properties of 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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?

8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 859.04 g/mol, XLogP of 15.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,18-ditert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-11-propan-2-yl-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 171604888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).