18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine

C80H88BN3SSi — CID 167378910

About 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine

18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine (PubChem CID 167378910) has the molecular formula C80H88BN3SSi and a molecular weight of 1162.57 g/mol. Its IUPAC name is 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine
• PubChem CID: 167378910
• Molecular Formula: C80H88BN3SSi
• Molecular Weight: 1162.57 g/mol
• Exact Mass: 1161.66
• IUPAC Name: 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc([Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C80H88BN3SSi/c1-75(2,3)53-29-38-58(39-30-53)82(59-40-31-54(32-41-59)76(4,5)6)62-46-47-67-68(50-62)83(60-42-33-55(34-43-60)77(7,8)9)69-51-65(86(80(16,17)18,63-25-21-19-22-26-63)64-27-23-20-24-28-64)52-70-72(69)81(67)74-73(66-49-57(79(13,14)15)37-48-71(66)85-74)84(70)61-44-35-56(36-45-61)78(10,11)12/h19-52H,1-18H3
• InChIKey: HNXLFEPTAKQNIT-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.57
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine?

The IUPAC name of 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine (CID 167378910) is 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc([Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine?

The InChIKey is HNXLFEPTAKQNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H88BN3SSi/c1-75(2,3)53-29-38-58(39-30-53)82(59-40-31-54(32-41-59)76(4,5)6)62-46-47-67-68(50-62)83(60-42-33-55(34-43-60)77(7,8)9)69-51-65(86(80(16,17)18,63-25-21-19-22-26-63)64-27-23-20-24-28-64)52-70-72(69)81(67)74-73(66-49-57(79(13,14)15)37-48-71(66)85-74)84(70)61-44-35-56(36-45-61)78(10,11)12/h19-52H,1-18H3.

What are the key properties of 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine?

18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine has a molecular weight of 1162.57 g/mol, XLogP of 19.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-11-[tert-butyl(diphenyl)silyl]-N,N,8,14-tetrakis(4-tert-butylphenyl)-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),17,19-decaen-5-amine is sourced from PubChem (CID 167378910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).