4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine

C78H81BN4O — CID 176814165

About 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine

4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine (PubChem CID 176814165) has the molecular formula C78H81BN4O and a molecular weight of 1101.34 g/mol. Its IUPAC name is 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine.

Molecular Properties

• Compound Name: 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine
• PubChem CID: 176814165
• Molecular Formula: C78H81BN4O
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1100.65
• IUPAC Name: 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)cc3c2N4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1
• InChI: InChI=1S/C78H81BN4O/c1-73(2,3)46-26-31-52(32-27-46)80(53-33-28-47(29-34-53)74(4,5)6)54-35-36-59-63(45-54)81(62-24-21-23-56-55-22-19-20-25-68(55)84-72(56)62)64-41-51(78(16,17)18)42-65-69(64)79(59)60-40-50(77(13,14)15)44-67-71(60)83(65)66-43-49(76(10,11)12)39-58-57-38-48(75(7,8)9)30-37-61(57)82(67)70(58)66/h19-45H,1-18H3
• InChIKey: YRENUMFHNNQNDI-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 27.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine?

The IUPAC name of 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine (CID 176814165) is 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine.

What is the SMILES notation for 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine?

The canonical SMILES for 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)cc3c2N4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1.

What is the InChIKey of 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine?

The InChIKey is YRENUMFHNNQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81BN4O/c1-73(2,3)46-26-31-52(32-27-46)80(53-33-28-47(29-34-53)74(4,5)6)54-35-36-59-63(45-54)81(62-24-21-23-56-55-22-19-20-25-68(55)84-72(56)62)64-41-51(78(16,17)18)42-65-69(64)79(59)60-40-50(77(13,14)15)44-67-71(60)83(65)66-43-49(76(10,11)12)39-58-57-38-48(75(7,8)9)30-37-61(57)82(67)70(58)66/h19-45H,1-18H3.

What are the key properties of 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine?

4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine has a molecular weight of 1101.34 g/mol, XLogP of 20.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-dibenzofuran-4-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-pentadecaen-23-amine is sourced from PubChem (CID 176814165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).