4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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

C61H59BN2S2 — CID 171605604

About 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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

4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 171605604) has the molecular formula C61H59BN2S2 and a molecular weight of 895.10 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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: 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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: 171605604
• Molecular Formula: C61H59BN2S2
• Molecular Weight: 895.10 g/mol
• Exact Mass: 894.42
• IUPAC Name: 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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: Cc1cc(C(C)(C)C)cc(C)c1N1c2cccc3c2B(c2cc(-c4cc5ccccc5s4)ccc2N3c2c(C)cc(C(C)(C)C)cc2-c2ccccc2)c2c1sc1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C61H59BN2S2/c1-36-29-43(60(7,8)9)30-37(2)56(36)64-50-23-18-22-49-55(50)62(54-46-34-42(59(4,5)6)26-28-52(46)66-58(54)64)47-32-41(53-33-40-21-16-17-24-51(40)65-53)25-27-48(47)63(49)57-38(3)31-44(61(10,11)12)35-45(57)39-19-14-13-15-20-39/h13-35H,1-12H3
• InChIKey: WMKCNYOAXNYOSN-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.10
LogP ≤ 5	16.35
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 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 171605604) is 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 Cc1cc(C(C)(C)C)cc(C)c1N1c2cccc3c2B(c2cc(-c4cc5ccccc5s4)ccc2N3c2c(C)cc(C(C)(C)C)cc2-c2ccccc2)c2c1sc1ccc(C(C)(C)C)cc21.

What is the InChIKey of 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 WMKCNYOAXNYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59BN2S2/c1-36-29-43(60(7,8)9)30-37(2)56(36)64-50-23-18-22-49-55(50)62(54-46-34-42(59(4,5)6)26-28-52(46)66-58(54)64)47-32-41(53-33-40-21-16-17-24-51(40)65-53)25-27-48(47)63(49)57-38(3)31-44(61(10,11)12)35-45(57)39-19-14-13-15-20-39/h13-35H,1-12H3.

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

4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 895.10 g/mol, XLogP of 16.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-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 171605604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).