18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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

C80H70BN5SSi — CID 167378982

About 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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 167378982) has the molecular formula C80H70BN5SSi and a molecular weight of 1172.44 g/mol. Its IUPAC name is 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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: 167378982
• Molecular Formula: C80H70BN5SSi
• Molecular Weight: 1172.44 g/mol
• Exact Mass: 1171.52
• IUPAC Name: 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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(N2c3cc(N(c4ccccc4)c4cccc5ccccc45)ccc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5cccc6nccnc56)cc2c43)cc1
• InChI: InChI=1S/C80H70BN5SSi/c1-78(2,3)54-35-40-58(41-36-54)85-69-50-60(84(57-25-13-10-14-26-57)68-33-21-24-53-23-19-20-31-64(53)68)44-45-66(69)81-74-70(85)51-63(88(61-27-15-11-16-28-61,62-29-17-12-18-30-62)73-34-22-32-67-75(73)83-48-47-82-67)52-71(74)86(59-42-37-55(38-43-59)79(4,5)6)76-65-49-56(80(7,8)9)39-46-72(65)87-77(76)81/h10-52H,1-9H3
• InChIKey: HBRHJNLICDSGIN-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 35.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.44
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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 167378982) is 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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(N2c3cc(N(c4ccccc4)c4cccc5ccccc45)ccc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5cccc6nccnc56)cc2c43)cc1.

What is the InChIKey of 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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 HBRHJNLICDSGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70BN5SSi/c1-78(2,3)54-35-40-58(41-36-54)85-69-50-60(84(57-25-13-10-14-26-57)68-33-21-24-53-23-19-20-31-64(53)68)44-45-66(69)81-74-70(85)51-63(88(61-27-15-11-16-28-61,62-29-17-12-18-30-62)73-34-22-32-67-75(73)83-48-47-82-67)52-71(74)86(59-42-37-55(38-43-59)79(4,5)6)76-65-49-56(80(7,8)9)39-46-72(65)87-77(76)81/h10-52H,1-9H3.

What are the key properties of 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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 1172.44 g/mol, XLogP of 16.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-[diphenyl(quinoxalin-5-yl)silyl]-N-naphthalen-1-yl-N-phenyl-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 167378982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).