22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene

C50H40BN3S — CID 176813034

About 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene

22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene (PubChem CID 176813034) has the molecular formula C50H40BN3S and a molecular weight of 725.77 g/mol. Its IUPAC name is 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene.

Molecular Properties

• Compound Name: 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene
• PubChem CID: 176813034
• Molecular Formula: C50H40BN3S
• Molecular Weight: 725.77 g/mol
• Exact Mass: 725.30
• IUPAC Name: 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3cc(C(C)(C)C)cc(c31)N2c1cccc2sc3ccccc3c12)c1cccc2c3ccccc3n-4c12
• InChI: InChI=1S/C50H40BN3S/c1-49(2,3)29-24-25-37-35(26-29)51-34-17-12-21-40-48(34)54(39-20-11-16-32-31-14-7-9-18-36(31)53(40)47(32)39)42-28-30(50(4,5)6)27-41(46(42)51)52(37)38-19-13-23-44-45(38)33-15-8-10-22-43(33)55-44/h7-28H,1-6H3
• InChIKey: UNALFZVRHMPEAG-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.77
LogP ≤ 5	12.14
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 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene?

The IUPAC name of 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene (CID 176813034) is 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene.

What is the SMILES notation for 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene?

The canonical SMILES for 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene is CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3cc(C(C)(C)C)cc(c31)N2c1cccc2sc3ccccc3c12)c1cccc2c3ccccc3n-4c12.

What is the InChIKey of 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene?

The InChIKey is UNALFZVRHMPEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40BN3S/c1-49(2,3)29-24-25-37-35(26-29)51-34-17-12-21-40-48(34)54(39-20-11-16-32-31-14-7-9-18-36(31)53(40)47(32)39)42-28-30(50(4,5)6)27-41(46(42)51)52(37)38-19-13-23-44-45(38)33-15-8-10-22-43(33)55-44/h7-28H,1-6H3.

What are the key properties of 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene?

22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene has a molecular weight of 725.77 g/mol, XLogP of 12.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22,29-ditert-butyl-26-dibenzothiophen-1-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),7,9,11,14,16,18(32),20(25),21,23,27(33),28,30-pentadecaene is sourced from PubChem (CID 176813034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).