[14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane

C47H59BN2SSi2 — CID 167373355

About [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane

[14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane (PubChem CID 167373355) has the molecular formula C47H59BN2SSi2 and a molecular weight of 751.05 g/mol. Its IUPAC name is [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane
• PubChem CID: 167373355
• Molecular Formula: C47H59BN2SSi2
• Molecular Weight: 751.05 g/mol
• Exact Mass: 750.40
• IUPAC Name: [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc([Si](C)(C)C)ccc1N2c1ccc([Si](C)(C)C)cc1
• InChI: InChI=1S/C47H59BN2SSi2/c1-30-27-38-41-39(28-30)50(33-17-15-31(16-18-33)45(2,3)4)42-40-43(47(7,8)26-25-46(40,5)6)51-44(42)48(41)36-29-35(53(12,13)14)23-24-37(36)49(38)32-19-21-34(22-20-32)52(9,10)11/h15-24,27-29H,25-26H2,1-14H3
• InChIKey: NGKPJKKDXMKSBM-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.05
LogP ≤ 5	10.88
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 [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane?

The IUPAC name of [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane (CID 167373355) is [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane.

What is the SMILES notation for [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane?

The canonical SMILES for [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc([Si](C)(C)C)ccc1N2c1ccc([Si](C)(C)C)cc1.

What is the InChIKey of [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane?

The InChIKey is NGKPJKKDXMKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59BN2SSi2/c1-30-27-38-41-39(28-30)50(33-17-15-31(16-18-33)45(2,3)4)42-40-43(47(7,8)26-25-46(40,5)6)51-44(42)48(41)36-29-35(53(12,13)14)23-24-37(36)49(38)32-19-21-34(22-20-32)52(9,10)11/h15-24,27-29H,25-26H2,1-14H3.

What are the key properties of [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane?

[14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane has a molecular weight of 751.05 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [14-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-8-(4-trimethylsilylphenyl)-22-thia-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)-octaen-4-yl]-trimethylsilane is sourced from PubChem (CID 167373355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).