N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

C80H96BN3S — CID 174096311

About N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (PubChem CID 174096311) has the molecular formula C80H96BN3S and a molecular weight of 1142.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 174096311
• Molecular Formula: C80H96BN3S
• Molecular Weight: 1142.55 g/mol
• Exact Mass: 1141.74
• IUPAC Name: N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C80H96BN3S/c1-72(2,3)49-27-29-53(30-28-49)82(52-25-23-22-24-26-52)56-43-66-69-67(44-56)84(54-31-32-58-59(42-54)76(12,13)34-33-75(58,10)11)70-57-45-60-63(80(20,21)38-35-77(60,14)15)48-68(57)85-71(70)81(69)64-46-61-62(79(18,19)37-36-78(61,16)17)47-65(64)83(66)55-40-50(73(4,5)6)39-51(41-55)74(7,8)9/h22-32,39-48H,33-38H2,1-21H3
• InChIKey: PGUACBLCRUMTEN-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.55
LogP ≤ 5	21.39
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 N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (CID 174096311) is N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The InChIKey is PGUACBLCRUMTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H96BN3S/c1-72(2,3)49-27-29-53(30-28-49)82(52-25-23-22-24-26-52)56-43-66-69-67(44-56)84(54-31-32-58-59(42-54)76(12,13)34-33-75(58,10)11)70-57-45-60-63(80(20,21)38-35-77(60,14)15)48-68(57)85-71(70)81(69)64-46-61-62(79(18,19)37-36-78(61,16)17)47-65(64)83(66)55-40-50(73(4,5)6)39-51(41-55)74(7,8)9/h22-32,39-48H,33-38H2,1-21H3.

What are the key properties of N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1142.55 g/mol, XLogP of 21.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 174096311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).