22,29-ditert-butyl-26-dibenzofuran-2-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

C50H40BN3O — CID 176813213

About 22,29-ditert-butyl-26-dibenzofuran-2-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-dibenzofuran-2-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 176813213) has the molecular formula C50H40BN3O and a molecular weight of 709.70 g/mol. Its IUPAC name is 22,29-ditert-butyl-26-dibenzofuran-2-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-dibenzofuran-2-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: 176813213
• Molecular Formula: C50H40BN3O
• Molecular Weight: 709.70 g/mol
• Exact Mass: 709.33
• IUPAC Name: 22,29-ditert-butyl-26-dibenzofuran-2-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)N2c1ccc2oc3ccccc3c2c1)c1cccc2c3ccccc3n-4c12
• InChI: InChI=1S/C50H40BN3O/c1-49(2,3)29-21-23-39-37(25-29)51-36-16-12-19-41-48(36)54(40-18-11-15-34-32-13-7-9-17-38(32)53(41)47(34)40)43-27-30(50(4,5)6)26-42(46(43)51)52(39)31-22-24-45-35(28-31)33-14-8-10-20-44(33)55-45/h7-28H,1-6H3
• InChIKey: KALSAJWDXNLJIU-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.70
LogP ≤ 5	11.67
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-dibenzofuran-2-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-dibenzofuran-2-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 176813213) is 22,29-ditert-butyl-26-dibenzofuran-2-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-dibenzofuran-2-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-dibenzofuran-2-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)N2c1ccc2oc3ccccc3c2c1)c1cccc2c3ccccc3n-4c12.

What is the InChIKey of 22,29-ditert-butyl-26-dibenzofuran-2-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 KALSAJWDXNLJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40BN3O/c1-49(2,3)29-21-23-39-37(25-29)51-36-16-12-19-41-48(36)54(40-18-11-15-34-32-13-7-9-17-38(32)53(41)47(34)40)43-27-30(50(4,5)6)26-42(46(43)51)52(39)31-22-24-45-35(28-31)33-14-8-10-20-44(33)55-45/h7-28H,1-6H3.

What are the key properties of 22,29-ditert-butyl-26-dibenzofuran-2-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-dibenzofuran-2-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 709.70 g/mol, XLogP of 11.67, 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-dibenzofuran-2-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 176813213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).