5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene

C54H67BN2S — CID 167371604

About 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene

5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene (PubChem CID 167371604) has the molecular formula C54H67BN2S and a molecular weight of 787.02 g/mol. Its IUPAC name is 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene
• PubChem CID: 167371604
• Molecular Formula: C54H67BN2S
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.51
• IUPAC Name: 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4c(c1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C54H67BN2S/c1-32-27-42-45-43(28-32)57(40-22-18-34(29-33(40)2)49(3,4)5)41-30-35(50(6,7)8)17-21-39(41)55(45)46-44-47(54(15,16)26-25-53(44,13)14)58-48(46)56(42)36-19-20-37-38(31-36)52(11,12)24-23-51(37,9)10/h17-22,27-31H,23-26H2,1-16H3
• InChIKey: XWXUAQDRTQSGSO-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene?

The IUPAC name of 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene (CID 167371604) is 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene.

What is the SMILES notation for 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene?

The canonical SMILES for 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4c(c1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C.

What is the InChIKey of 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene?

The InChIKey is XWXUAQDRTQSGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67BN2S/c1-32-27-42-45-43(28-32)57(40-22-18-34(29-33(40)2)49(3,4)5)41-30-35(50(6,7)8)17-21-39(41)55(45)46-44-47(54(15,16)26-25-53(44,13)14)58-48(46)56(42)36-19-20-37-38(31-36)52(11,12)24-23-51(37,9)10/h17-22,27-31H,23-26H2,1-16H3.

What are the key properties of 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene?

5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene has a molecular weight of 787.02 g/mol, XLogP of 13.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,21,21-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9,11,13(24),15(23),17(22)-octaene is sourced from PubChem (CID 167371604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).