23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C116H96B2N4 — CID 174031943

About 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 174031943) has the molecular formula C116H96B2N4 and a molecular weight of 1567.70 g/mol. Its IUPAC name is 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 174031943
• Molecular Formula: C116H96B2N4
• Molecular Weight: 1567.70 g/mol
• Exact Mass: 1566.78
• IUPAC Name: 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: Cc1ccccc1-c1c(-c2ccccc2C)n2c3c(c4ccccc4cc13)B1c3c-2cc(-c2ccccc2)cc3-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)Cc4cccc(-c5c(-c6c(C)cccc6C)n6c7c(c8ccccc8cc57)B5c7c-6cc(-c6ccccc6)cc7-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc5c76)c4)cc1c32
• InChI: InChI=1S/C116H96B2N4/c1-66-32-22-26-44-82(66)102-91-54-74-42-25-29-47-85(74)104-111(91)121(109(102)83-45-27-23-33-67(83)2)98-57-76(71-37-18-16-19-38-71)55-96-105(98)118(104)93-64-81(62-89-87-60-79(114(8,9)10)49-51-95(87)120(96)108(89)93)116(14,15)65-70-36-31-43-75(52-70)101-90-53-73-41-24-28-46-84(73)103-110(90)122(112(101)100-68(3)34-30-35-69(100)4)99-58-77(72-39-20-17-21-40-72)56-97-106(99)117(103)92-63-80(115(11,12)13)61-88-86-59-78(113(5,6)7)48-50-94(86)119(97)107(88)92/h16-64H,65H2,1-15H3
• InChIKey: MSXYORBDKGLFNE-UHFFFAOYSA-N
• XLogP: 26.01
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1567.70
LogP ≤ 5	26.01
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 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 174031943) is 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is Cc1ccccc1-c1c(-c2ccccc2C)n2c3c(c4ccccc4cc13)B1c3c-2cc(-c2ccccc2)cc3-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)Cc4cccc(-c5c(-c6c(C)cccc6C)n6c7c(c8ccccc8cc57)B5c7c-6cc(-c6ccccc6)cc7-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc5c76)c4)cc1c32.

What is the InChIKey of 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is MSXYORBDKGLFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H96B2N4/c1-66-32-22-26-44-82(66)102-91-54-74-42-25-29-47-85(74)104-111(91)121(109(102)83-45-27-23-33-67(83)2)98-57-76(71-37-18-16-19-38-71)55-96-105(98)118(104)93-64-81(62-89-87-60-79(114(8,9)10)49-51-95(87)120(96)108(89)93)116(14,15)65-70-36-31-43-75(52-70)101-90-53-73-41-24-28-46-84(73)103-110(90)122(112(101)100-68(3)34-30-35-69(100)4)99-58-77(72-39-20-17-21-40-72)56-97-106(99)117(103)92-63-80(115(11,12)13)61-88-86-59-78(113(5,6)7)48-50-94(86)119(97)107(88)92/h16-64H,65H2,1-15H3.

What are the key properties of 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 1567.70 g/mol, XLogP of 26.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28-ditert-butyl-11-[3-[2-[23-tert-butyl-11,12-bis(2-methylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-12-(2,6-dimethylphenyl)-16-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 174031943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).