4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine

C70H74BN3OS — CID 167372024

About 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine

4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine (PubChem CID 167372024) has the molecular formula C70H74BN3OS and a molecular weight of 1016.26 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine
• PubChem CID: 167372024
• Molecular Formula: C70H74BN3OS
• Molecular Weight: 1016.26 g/mol
• Exact Mass: 1015.56
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5c(c4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)cc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C70H74BN3OS/c1-65(2,3)43-24-27-46(28-25-43)73-55-33-26-44(66(4,5)6)38-54(55)71-61-56(73)40-49(72(45-20-16-15-17-21-45)48-29-31-51-50-22-18-19-23-58(50)75-59(51)42-48)41-57(61)74(47-30-32-52-53(39-47)68(9,10)35-34-67(52,7)8)62-60-63(76-64(62)71)70(13,14)37-36-69(60,11)12/h15-33,38-42H,34-37H2,1-14H3
• InChIKey: WRBHUHXSQBMECX-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.26
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine (CID 167372024) is 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5c(c4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)cc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine?

The InChIKey is WRBHUHXSQBMECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74BN3OS/c1-65(2,3)43-24-27-46(28-25-43)73-55-33-26-44(66(4,5)6)38-54(55)71-61-56(73)40-49(72(45-20-16-15-17-21-45)48-29-31-51-50-22-18-19-23-58(50)75-59(51)42-48)41-57(61)74(47-30-32-52-53(39-47)68(9,10)35-34-67(52,7)8)62-60-63(76-64(62)71)70(13,14)37-36-69(60,11)12/h15-33,38-42H,34-37H2,1-14H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine?

4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine has a molecular weight of 1016.26 g/mol, XLogP of 18.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-11-amine is sourced from PubChem (CID 167372024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).