18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C82H66BN3OSSi — CID 167378904

About 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 167378904) has the molecular formula C82H66BN3OSSi and a molecular weight of 1180.41 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 167378904
• Molecular Formula: C82H66BN3OSSi
• Molecular Weight: 1180.41 g/mol
• Exact Mass: 1179.48
• IUPAC Name: 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4-c4ccccc4)cc4c3B(c3ccc(N(c5ccccc5)c5ccccc5)cc3N4c3cccc4c3oc3ccccc34)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C82H66BN3OSSi/c1-81(2,3)56-43-46-60(47-44-56)85-72-53-64(89(62-33-18-10-19-34-62,63-35-20-11-21-36-63)76-42-25-23-37-65(76)55-27-12-7-13-28-55)54-73-77(72)83(80-78(85)68-51-57(82(4,5)6)45-50-75(68)88-80)69-49-48-61(84(58-29-14-8-15-30-58)59-31-16-9-17-32-59)52-71(69)86(73)70-40-26-39-67-66-38-22-24-41-74(66)87-79(67)70/h7-54H,1-6H3
• InChIKey: NWNNGKAICXYRTN-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.41
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 167378904) is 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N2c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4-c4ccccc4)cc4c3B(c3ccc(N(c5ccccc5)c5ccccc5)cc3N4c3cccc4c3oc3ccccc34)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is NWNNGKAICXYRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H66BN3OSSi/c1-81(2,3)56-43-46-60(47-44-56)85-72-53-64(89(62-33-18-10-19-34-62,63-35-20-11-21-36-63)76-42-25-23-37-65(76)55-27-12-7-13-28-55)54-73-77(72)83(80-78(85)68-51-57(82(4,5)6)45-50-75(68)88-80)69-49-48-61(84(58-29-14-8-15-30-58)59-31-16-9-17-32-59)52-71(69)86(73)70-40-26-39-67-66-38-22-24-41-74(66)87-79(67)70/h7-54H,1-6H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1180.41 g/mol, XLogP of 17.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[diphenyl-(2-phenylphenyl)silyl]-N,N-diphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 167378904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).