18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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

C74H86BN3S — CID 164930962

About 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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

18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 164930962) has the molecular formula C74H86BN3S and a molecular weight of 1060.40 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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: 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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: 164930962
• Molecular Formula: C74H86BN3S
• Molecular Weight: 1060.40 g/mol
• Exact Mass: 1059.66
• IUPAC Name: 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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: Cc1ccccc1N(c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C)c1ccccc1C
• InChI: InChI=1S/C74H86BN3S/c1-45-24-20-22-26-59(45)76(60-27-23-21-25-46(60)2)52-39-62-65-63(40-52)78(50-30-28-47(29-31-50)68(3,4)5)66-53-41-54-57(74(18,19)35-32-71(54,12)13)44-64(53)79-67(66)75(65)58-42-55-56(73(16,17)34-33-72(55,14)15)43-61(58)77(62)51-37-48(69(6,7)8)36-49(38-51)70(9,10)11/h20-31,36-44H,32-35H2,1-19H3
• InChIKey: ITCINWPKUJUDMH-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.40
LogP ≤ 5	19.66
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 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 164930962) is 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 Cc1ccccc1N(c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C)c1ccccc1C.

What is the InChIKey of 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 ITCINWPKUJUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H86BN3S/c1-45-24-20-22-26-59(45)76(60-27-23-21-25-46(60)2)52-39-62-65-63(40-52)78(50-30-28-47(29-31-50)68(3,4)5)66-53-41-54-57(74(18,19)35-32-71(54,12)13)44-64(53)79-67(66)75(65)58-42-55-56(73(16,17)34-33-72(55,14)15)43-61(58)77(62)51-37-48(69(6,7)8)36-49(38-51)70(9,10)11/h20-31,36-44H,32-35H2,1-19H3.

What are the key properties of 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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?

18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 1060.40 g/mol, XLogP of 19.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N,N-bis(2-methylphenyl)-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 164930962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).