4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine

C66H70BN3S — CID 167385574

About 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine

4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine (PubChem CID 167385574) has the molecular formula C66H70BN3S and a molecular weight of 948.19 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine
• PubChem CID: 167385574
• Molecular Formula: C66H70BN3S
• Molecular Weight: 948.19 g/mol
• Exact Mass: 947.54
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C66H70BN3S/c1-62(2,3)44-29-33-49(34-30-44)69-54-36-32-46(64(7,8)9)40-52(54)67-58-55(69)41-50(68(47-25-19-15-20-26-47)48-27-21-16-22-28-48)42-56(58)70(59-57-60(71-61(59)67)66(12,13)38-37-65(57,10)11)53-35-31-45(63(4,5)6)39-51(53)43-23-17-14-18-24-43/h14-36,39-42H,37-38H2,1-13H3
• InChIKey: XUFXWXOWAATNHG-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.19
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine (CID 167385574) is 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine?

The InChIKey is XUFXWXOWAATNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70BN3S/c1-62(2,3)44-29-33-49(34-30-44)69-54-36-32-46(64(7,8)9)40-52(54)67-58-55(69)41-50(68(47-25-19-15-20-26-47)48-27-21-16-22-28-48)42-56(58)70(59-57-60(71-61(59)67)66(12,13)38-37-65(57,10)11)53-35-31-45(63(4,5)6)39-51(53)43-23-17-14-18-24-43/h14-36,39-42H,37-38H2,1-13H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine?

4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine has a molecular weight of 948.19 g/mol, XLogP of 17.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17,17,20,20-tetramethyl-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(24),10,12,15(23),16(21)-octaen-11-amine is sourced from PubChem (CID 167385574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).