14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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

C55H55BN2S2 — CID 171605070

About 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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

14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 171605070) has the molecular formula C55H55BN2S2 and a molecular weight of 819.00 g/mol. Its IUPAC name is 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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: 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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: 171605070
• Molecular Formula: C55H55BN2S2
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.39
• IUPAC Name: 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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: Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5s4)cc1C)c1sc4ccc(C(C)(C)C)cc4c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C55H55BN2S2/c1-32-25-44-50-45(26-32)58(51-33(2)27-36(28-34(51)3)48-29-35-15-13-14-16-46(35)59-48)52-49(41-30-38(54(7,8)9)20-24-47(41)60-52)56(50)42-31-39(55(10,11)12)19-23-43(42)57(44)40-21-17-37(18-22-40)53(4,5)6/h13-31H,1-12H3
• InChIKey: CFUUSKYUJLPVAJ-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	14.68
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 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 171605070) is 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 Cc1cc2c3c(c1)N(c1c(C)cc(-c4cc5ccccc5s4)cc1C)c1sc4ccc(C(C)(C)C)cc4c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 CFUUSKYUJLPVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55BN2S2/c1-32-25-44-50-45(26-32)58(51-33(2)27-36(28-34(51)3)48-29-35-15-13-14-16-46(35)59-48)52-49(41-30-38(54(7,8)9)20-24-47(41)60-52)56(50)42-31-39(55(10,11)12)19-23-43(42)57(44)40-21-17-37(18-22-40)53(4,5)6/h13-31H,1-12H3.

What are the key properties of 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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?

14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 819.00 g/mol, XLogP of 14.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,20-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-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 171605070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).