4,9,16-tritert-butyl-26-dibenzofuran-2-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 176813120

About 4,9,16-tritert-butyl-26-dibenzofuran-2-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-2-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 176813120) 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-2-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-2-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: 176813120
• Molecular Formula: C86H80BN5O
• Molecular Weight: 1210.43 g/mol
• Exact Mass: 1209.65
• IUPAC Name: 4,9,16-tritert-butyl-26-dibenzofuran-2-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)cc1N3c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C86H80BN5O/c1-82(2,3)51-30-36-69-62(40-51)63-41-52(83(4,5)6)31-37-70(63)89(69)59-33-35-67-72(48-59)90(58-34-39-78-65(47-58)61-28-22-23-29-77(61)93-78)73-49-60(88(56-24-18-16-19-25-56)57-26-20-17-21-27-57)50-74-79(73)87(67)68-44-55(86(13,14)15)46-76-81(68)92(74)75-45-54(85(10,11)12)43-66-64-42-53(84(7,8)9)32-38-71(64)91(76)80(66)75/h16-50H,1-15H3
• InChIKey: IIZVYECREIJENS-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-2-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-2-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 176813120) is 4,9,16-tritert-butyl-26-dibenzofuran-2-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-2-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-2-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)cc1N3c1ccc2oc3ccccc3c2c1.

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

What are the key properties of 4,9,16-tritert-butyl-26-dibenzofuran-2-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-2-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-2-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 176813120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).