4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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

C78H81BN4 — CID 176813452

About 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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

4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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 (PubChem CID 176813452) has the molecular formula C78H81BN4 and a molecular weight of 1085.35 g/mol. Its IUPAC name is 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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.

Molecular Properties

• Compound Name: 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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
• PubChem CID: 176813452
• Molecular Formula: C78H81BN4
• Molecular Weight: 1085.35 g/mol
• Exact Mass: 1084.66
• IUPAC Name: 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C78H81BN4/c1-73(2,3)48-26-33-62-56(36-48)57-37-49(74(4,5)6)27-34-63(57)81(62)55-31-32-60-65(45-55)80(54-29-24-47(25-30-54)46-22-20-19-21-23-46)66-41-53(78(16,17)18)42-67-70(66)79(60)61-40-52(77(13,14)15)44-69-72(61)83(67)68-43-51(76(10,11)12)39-59-58-38-50(75(7,8)9)28-35-64(58)82(69)71(59)68/h19-45H,1-18H3
• InChIKey: CPAIRHUXKSYCIL-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.35
LogP ≤ 5	19.73
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 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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?

The IUPAC name of 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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 (CID 176813452) is 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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.

What is the SMILES notation for 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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?

The canonical SMILES for 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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 is CC(C)(C)c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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?

The InChIKey is CPAIRHUXKSYCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81BN4/c1-73(2,3)48-26-33-62-56(36-48)57-37-49(74(4,5)6)27-34-63(57)81(62)55-31-32-60-65(45-55)80(54-29-24-47(25-30-54)46-22-20-19-21-23-46)66-41-53(78(16,17)18)42-67-70(66)79(60)61-40-52(77(13,14)15)44-69-72(61)83(67)68-43-51(76(10,11)12)39-59-58-38-50(75(7,8)9)28-35-64(58)82(69)71(59)68/h19-45H,1-18H3.

What are the key properties of 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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?

4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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 has a molecular weight of 1085.35 g/mol, XLogP of 19.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,16,29-tetratert-butyl-23-(3,6-ditert-butylcarbazol-9-yl)-26-(4-phenylphenyl)-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 is sourced from PubChem (CID 176813452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).