18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C140H161B3Br2N6O2 — CID 159189304

About 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 159189304) has the molecular formula C140H161B3Br2N6O2 and a molecular weight of 2152.11 g/mol. Its IUPAC name is 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 159189304
• Molecular Formula: C140H161B3Br2N6O2
• Molecular Weight: 2152.11 g/mol
• Exact Mass: 2149.13
• IUPAC Name: 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CCCCCCc1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(Br)cc(Br)c5)cc2c43)cc1.CCCCCCc1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(B5OC(C)(C)C(C)(C)O5)cc2c43)cc1
• InChI: InChI=1S/C70H85B2N3O2.C70H76BBr2N3/c1-18-19-20-21-22-47-23-32-55(33-24-47)75-61-46-57(73(53-34-25-48(26-35-53)65(2,3)4)54-36-27-49(28-37-54)66(5,6)7)40-41-58(61)71-59-43-51(68(11,12)13)31-42-60(59)74(56-38-29-50(30-39-56)67(8,9)10)62-44-52(45-63(75)64(62)71)72-76-69(14,15)70(16,17)77-72;1-14-15-16-17-18-46-19-28-57(29-20-46)76-63-45-59(74(55-30-21-49(22-31-55)67(2,3)4)56-32-23-50(24-33-56)68(5,6)7)36-37-60(63)71-61-43-52(70(11,12)13)27-38-62(61)75(58-34-25-51(26-35-58)69(8,9)10)64-41-48(42-65(76)66(64)71)47-39-53(72)44-54(73)40-47/h23-46H,18-22H2,1-17H3;19-45H,14-18H2,1-13H3
• InChIKey: KNWQBUIJBMXHOF-UHFFFAOYSA-N
• XLogP: 36.59
• TPSA: 37.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2152.11
LogP ≤ 5	36.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 159189304) is 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CCCCCCc1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cc(Br)cc(Br)c5)cc2c43)cc1.CCCCCCc1ccc(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(B5OC(C)(C)C(C)(C)O5)cc2c43)cc1.

What is the InChIKey of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is KNWQBUIJBMXHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H85B2N3O2.C70H76BBr2N3/c1-18-19-20-21-22-47-23-32-55(33-24-47)75-61-46-57(73(53-34-25-48(26-35-53)65(2,3)4)54-36-27-49(28-37-54)66(5,6)7)40-41-58(61)71-59-43-51(68(11,12)13)31-42-60(59)74(56-38-29-50(30-39-56)67(8,9)10)62-44-52(45-63(75)64(62)71)72-76-69(14,15)70(16,17)77-72;1-14-15-16-17-18-46-19-28-57(29-20-46)76-63-45-59(74(55-30-21-49(22-31-55)67(2,3)4)56-32-23-50(24-33-56)68(5,6)7)36-37-60(63)71-61-43-52(70(11,12)13)27-38-62(61)75(58-34-25-51(26-35-58)69(8,9)10)64-41-48(42-65(76)66(64)71)47-39-53(72)44-54(73)40-47/h23-46H,18-22H2,1-17H3;19-45H,14-18H2,1-13H3.

What are the key properties of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 2152.11 g/mol, XLogP of 36.59, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-11-(3,5-dibromophenyl)-8-(4-hexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine;18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-(4-hexylphenyl)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 159189304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).