4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene

C62H64BN3S — CID 176813774

About 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene

4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene (PubChem CID 176813774) has the molecular formula C62H64BN3S and a molecular weight of 894.09 g/mol. Its IUPAC name is 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene.

Molecular Properties

• Compound Name: 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene
• PubChem CID: 176813774
• Molecular Formula: C62H64BN3S
• Molecular Weight: 894.09 g/mol
• Exact Mass: 893.49
• IUPAC Name: 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(C(C)(C)C)cc(c31)N2c1cccc2c1sc1ccccc12)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-4c12
• InChI: InChI=1S/C62H64BN3S/c1-58(2,3)35-23-25-46-42(27-35)43-28-37(60(7,8)9)33-51-55(43)65(46)52-34-38(61(10,11)12)30-45-56(52)66(51)50-32-39(62(13,14)15)31-49-54(50)63(45)44-29-36(59(4,5)6)24-26-47(44)64(49)48-21-18-20-41-40-19-16-17-22-53(40)67-57(41)48/h16-34H,1-15H3
• InChIKey: SYTOVDAFDPXNHN-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.09
LogP ≤ 5	16.04
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 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene?

The IUPAC name of 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene (CID 176813774) is 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene.

What is the SMILES notation for 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene?

The canonical SMILES for 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(C(C)(C)C)cc(c31)N2c1cccc2c1sc1ccccc12)c1cc(C(C)(C)C)cc2c3cc(C(C)(C)C)ccc3n-4c12.

What is the InChIKey of 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene?

The InChIKey is SYTOVDAFDPXNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64BN3S/c1-58(2,3)35-23-25-46-42(27-35)43-28-37(60(7,8)9)33-51-55(43)65(46)52-34-38(61(10,11)12)30-45-56(52)66(51)50-32-39(62(13,14)15)31-49-54(50)63(45)44-29-36(59(4,5)6)24-26-47(44)64(49)48-21-18-20-41-40-19-16-17-22-53(40)67-57(41)48/h16-34H,1-15H3.

What are the key properties of 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene?

4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene has a molecular weight of 894.09 g/mol, XLogP of 16.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-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-pentadecaene is sourced from PubChem (CID 176813774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).