18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

C74H76BN3O — CID 167373887

About 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (PubChem CID 167373887) has the molecular formula C74H76BN3O and a molecular weight of 1037.27 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-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-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167373887
• Molecular Formula: C74H76BN3O
• Molecular Weight: 1037.27 g/mol
• Exact Mass: 1036.63
• IUPAC Name: 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• SMILES: [2H]C([2H])([2H])c1ccccc1N(c1ccccc1)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C1(C)CCC5(C)C1)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C74H76BN3O/c1-46-22-20-21-27-60(46)76(50-25-18-15-19-26-50)52-39-63-66-64(40-52)78(61-33-30-49(70(5,6)7)38-53(61)47-23-16-14-17-24-47)62-43-56-55(71(8,9)34-35-72(56,10)11)42-59(62)75(66)68-67(77(63)51-31-28-48(29-32-51)69(2,3)4)54-41-57-58(44-65(54)79-68)74(13)37-36-73(57,12)45-74/h14-33,38-44H,34-37,45H2,1-13H3/i1D3
• InChIKey: WBOYNXLMGBEGNG-FIBGUPNXSA-N
• XLogP: 18.62
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.27
LogP ≤ 5	18.62
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-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-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-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (CID 167373887) is 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-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-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-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-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is [2H]C([2H])([2H])c1ccccc1N(c1ccccc1)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C1(C)CCC5(C)C1)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The InChIKey is WBOYNXLMGBEGNG-FIBGUPNXSA-N. The full InChI is InChI=1S/C74H76BN3O/c1-46-22-20-21-27-60(46)76(50-25-18-15-19-26-50)52-39-63-66-64(40-52)78(61-33-30-49(70(5,6)7)38-53(61)47-23-16-14-17-24-47)62-43-56-55(71(8,9)34-35-72(56,10)11)42-59(62)75(66)68-67(77(63)51-31-28-48(29-32-51)69(2,3)4)54-41-57-58(44-65(54)79-68)74(13)37-36-73(57,12)45-74/h14-33,38-44H,34-37,45H2,1-13H3/i1D3.

What are the key properties of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1037.27 g/mol, XLogP of 18.62, 7 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-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-N-phenyl-N-[2-(trideuteriomethyl)phenyl]-30-oxa-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167373887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).