4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine

C92H84BN5S — CID 176813198

About 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine

4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine (PubChem CID 176813198) has the molecular formula C92H84BN5S and a molecular weight of 1302.60 g/mol. Its IUPAC name is 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine.

Molecular Properties

• Compound Name: 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine
• PubChem CID: 176813198
• Molecular Formula: C92H84BN5S
• Molecular Weight: 1302.60 g/mol
• Exact Mass: 1301.65
• IUPAC Name: 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)N3c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc(-c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C92H84BN5S/c1-88(2,3)56-35-42-75-69(45-56)70-46-57(89(4,5)6)36-43-76(70)96(75)64-40-41-73-78(52-64)95(63-38-33-55(34-39-63)66-30-24-31-68-67-29-22-23-32-83(67)99-87(66)68)79-53-65(94(61-25-18-16-19-26-61)62-27-20-17-21-28-62)54-80-84(79)93(73)74-49-60(92(13,14)15)51-82-86(74)98(80)81-50-59(91(10,11)12)48-72-71-47-58(90(7,8)9)37-44-77(71)97(82)85(72)81/h16-54H,1-15H3
• InChIKey: DOVJJFOIKBXDAZ-UHFFFAOYSA-N
• XLogP: 24.27
• TPSA: 19.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.60
LogP ≤ 5	24.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine?

The IUPAC name of 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine (CID 176813198) is 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine.

What is the SMILES notation for 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine?

The canonical SMILES for 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine is CC(C)(C)c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)N3c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc(-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine?

The InChIKey is DOVJJFOIKBXDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H84BN5S/c1-88(2,3)56-35-42-75-69(45-56)70-46-57(89(4,5)6)36-43-76(70)96(75)64-40-41-73-78(52-64)95(63-38-33-55(34-39-63)66-30-24-31-68-67-29-22-23-32-83(67)99-87(66)68)79-53-65(94(61-25-18-16-19-26-61)62-27-20-17-21-28-62)54-80-84(79)93(73)74-49-60(92(13,14)15)51-82-86(74)98(80)81-50-59(91(10,11)12)48-72-71-47-58(90(7,8)9)37-44-77(71)97(82)85(72)81/h16-54H,1-15H3.

What are the key properties of 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine?

4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine has a molecular weight of 1302.60 g/mol, XLogP of 24.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine is sourced from PubChem (CID 176813198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).