4,9,16-tritert-butyl-26-dibenzofuran-1-yl-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

C86H80BN5O — CID 176813156

About 4,9,16-tritert-butyl-26-dibenzofuran-1-yl-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-dibenzofuran-1-yl-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 176813156) has the molecular formula C86H80BN5O and a molecular weight of 1210.43 g/mol. Its IUPAC name is 4,9,16-tritert-butyl-26-dibenzofuran-1-yl-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-dibenzofuran-1-yl-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: 176813156
• Molecular Formula: C86H80BN5O
• Molecular Weight: 1210.43 g/mol
• Exact Mass: 1209.65
• IUPAC Name: 4,9,16-tritert-butyl-26-dibenzofuran-1-yl-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)cc1N3c1cccc2oc3ccccc3c12
• InChI: InChI=1S/C86H80BN5O/c1-82(2,3)51-33-38-67-61(41-51)62-42-52(83(4,5)6)34-39-68(62)89(67)58-36-37-65-71(48-58)90(70-30-24-32-77-78(70)60-29-22-23-31-76(60)93-77)72-49-59(88(56-25-18-16-19-26-56)57-27-20-17-21-28-57)50-73-79(72)87(65)66-45-55(86(13,14)15)47-75-81(66)92(73)74-46-54(85(10,11)12)44-64-63-43-53(84(7,8)9)35-40-69(63)91(75)80(64)74/h16-50H,1-15H3
• InChIKey: FQMYNMNAIQBUBQ-UHFFFAOYSA-N
• XLogP: 22.13
• TPSA: 32.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.43
LogP ≤ 5	22.13
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-dibenzofuran-1-yl-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-dibenzofuran-1-yl-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 176813156) is 4,9,16-tritert-butyl-26-dibenzofuran-1-yl-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-dibenzofuran-1-yl-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-dibenzofuran-1-yl-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)cc1N3c1cccc2oc3ccccc3c12.

What is the InChIKey of 4,9,16-tritert-butyl-26-dibenzofuran-1-yl-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 FQMYNMNAIQBUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80BN5O/c1-82(2,3)51-33-38-67-61(41-51)62-42-52(83(4,5)6)34-39-68(62)89(67)58-36-37-65-71(48-58)90(70-30-24-32-77-78(70)60-29-22-23-31-76(60)93-77)72-49-59(88(56-25-18-16-19-26-56)57-27-20-17-21-28-57)50-73-79(72)87(65)66-45-55(86(13,14)15)47-75-81(66)92(73)74-46-54(85(10,11)12)44-64-63-43-53(84(7,8)9)35-40-69(63)91(75)80(64)74/h16-50H,1-15H3.

What are the key properties of 4,9,16-tritert-butyl-26-dibenzofuran-1-yl-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-dibenzofuran-1-yl-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 1210.43 g/mol, XLogP of 22.13, 5 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-dibenzofuran-1-yl-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 176813156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).