4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile

C75H70BN5S — CID 176813136

About 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile

4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile (PubChem CID 176813136) has the molecular formula C75H70BN5S and a molecular weight of 1084.30 g/mol. Its IUPAC name is 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile.

Molecular Properties

• Compound Name: 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile
• PubChem CID: 176813136
• Molecular Formula: C75H70BN5S
• Molecular Weight: 1084.30 g/mol
• Exact Mass: 1083.54
• IUPAC Name: 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)N3c1cc(C#N)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C75H70BN5S/c1-71(2,3)43-23-28-57-51(33-43)52-34-44(72(4,5)6)24-29-58(52)78(57)48-26-27-55-61(40-48)79(60-21-18-20-50-49-19-16-17-22-66(49)82-70(50)60)62-31-42(41-77)32-63-67(62)76(55)56-37-47(75(13,14)15)39-65-69(56)81(63)64-38-46(74(10,11)12)36-54-53-35-45(73(7,8)9)25-30-59(53)80(65)68(54)64/h16-40H,1-15H3
• InChIKey: QVJFCHNQGNPUQT-UHFFFAOYSA-N
• XLogP: 19.00
• TPSA: 40.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.30
LogP ≤ 5	19.00
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-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile?

The IUPAC name of 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile (CID 176813136) is 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile.

What is the SMILES notation for 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile?

The canonical SMILES for 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile is CC(C)(C)c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)N3c1cc(C#N)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1cccc2c1sc1ccccc12.

What is the InChIKey of 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile?

The InChIKey is QVJFCHNQGNPUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H70BN5S/c1-71(2,3)43-23-28-57-51(33-43)52-34-44(72(4,5)6)24-29-58(52)78(57)48-26-27-55-61(40-48)79(60-21-18-20-50-49-19-16-17-22-66(49)82-70(50)60)62-31-42(41-77)32-63-67(62)76(55)56-37-47(75(13,14)15)39-65-69(56)81(63)64-38-46(74(10,11)12)36-54-53-35-45(73(7,8)9)25-30-59(53)80(65)68(54)64/h16-40H,1-15H3.

What are the key properties of 4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile?

4,9,16-tritert-butyl-26-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile has a molecular weight of 1084.30 g/mol, XLogP of 19.00, 2 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-dibenzothiophen-4-yl-23-(3,6-ditert-butylcarbazol-9-yl)-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-pentadecaene-29-carbonitrile is sourced from PubChem (CID 176813136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).