4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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

C59H58BN3S — CID 176813584

About 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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

4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 176813584) has the molecular formula C59H58BN3S and a molecular weight of 852.01 g/mol. Its IUPAC name is 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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: 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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: 176813584
• Molecular Formula: C59H58BN3S
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.44
• IUPAC Name: 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1cc(C(C)(C)C)ccc1N2c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C59H58BN3S/c1-33-25-46-53-47(26-33)63-48-31-36(58(8,9)10)28-40-39-27-34(56(2,3)4)21-23-43(39)62(54(40)48)49-32-37(59(11,12)13)30-42(55(49)63)60(53)41-29-35(57(5,6)7)22-24-44(41)61(46)45-18-16-20-51-52(45)38-17-14-15-19-50(38)64-51/h14-32H,1-13H3
• InChIKey: XRPDQYGAGKXKTJ-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	15.05
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 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 176813584) is 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc1c54)B3c1cc(C(C)(C)C)ccc1N2c1cccc2sc3ccccc3c12.

What is the InChIKey of 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 XRPDQYGAGKXKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58BN3S/c1-33-25-46-53-47(26-33)63-48-31-36(58(8,9)10)28-40-39-27-34(56(2,3)4)21-23-43(39)62(54(40)48)49-32-37(59(11,12)13)30-42(55(49)63)60(53)41-29-35(57(5,6)7)22-24-44(41)61(46)45-18-16-20-51-52(45)38-17-14-15-19-50(38)64-51/h14-32H,1-13H3.

What are the key properties of 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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?

4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 852.01 g/mol, XLogP of 15.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,16,22-tetratert-butyl-26-dibenzothiophen-1-yl-29-methyl-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 176813584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).