4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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

C82H85BN4 — CID 176814104

About 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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-(4-naphthalen-2-ylphenyl)-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 176814104) has the molecular formula C82H85BN4 and a molecular weight of 1137.42 g/mol. Its IUPAC name is 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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-(4-naphthalen-2-ylphenyl)-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: 176814104
• Molecular Formula: C82H85BN4
• Molecular Weight: 1137.42 g/mol
• Exact Mass: 1136.69
• IUPAC Name: 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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(c2ccc(-c4ccc5ccccc5c4)cc2)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/C82H85BN4/c1-77(2,3)54-27-34-60(35-28-54)84(61-36-29-55(30-37-61)78(4,5)6)63-38-39-66-69(49-63)85(62-32-25-51(26-33-62)53-24-23-50-21-19-20-22-52(50)41-53)70-45-59(82(16,17)18)46-71-74(70)83(66)67-44-58(81(13,14)15)48-73-76(67)87(71)72-47-57(80(10,11)12)43-65-64-42-56(79(7,8)9)31-40-68(64)86(73)75(65)72/h19-49H,1-18H3
• InChIKey: ADDHCMKUVAYMNQ-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.42
LogP ≤ 5	21.25
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-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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-(4-naphthalen-2-ylphenyl)-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 176814104) is 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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-(4-naphthalen-2-ylphenyl)-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-(4-naphthalen-2-ylphenyl)-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(c2ccc(-c4ccc5ccccc5c4)cc2)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-(4-naphthalen-2-ylphenyl)-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 ADDHCMKUVAYMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H85BN4/c1-77(2,3)54-27-34-60(35-28-54)84(61-36-29-55(30-37-61)78(4,5)6)63-38-39-66-69(49-63)85(62-32-25-51(26-33-62)53-24-23-50-21-19-20-22-52(50)41-53)70-45-59(82(16,17)18)46-71-74(70)83(66)67-44-58(81(13,14)15)48-73-76(67)87(71)72-47-57(80(10,11)12)43-65-64-42-56(79(7,8)9)31-40-68(64)86(73)75(65)72/h19-49H,1-18H3.

What are the key properties of 4,9,16,29-tetratert-butyl-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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-(4-naphthalen-2-ylphenyl)-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 1137.42 g/mol, XLogP of 21.25, 5 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-N,N-bis(4-tert-butylphenyl)-26-(4-naphthalen-2-ylphenyl)-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 176814104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).