17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene

C56H44BN3 — CID 176851580

About 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene

17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene (PubChem CID 176851580) has the molecular formula C56H44BN3 and a molecular weight of 769.80 g/mol. Its IUPAC name is 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene.

Molecular Properties

• Compound Name: 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
• PubChem CID: 176851580
• Molecular Formula: C56H44BN3
• Molecular Weight: 769.80 g/mol
• Exact Mass: 769.36
• IUPAC Name: 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)-n2c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6cc(c52)B4c2cccc4c5ccccc5n-3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C56H44BN3/c1-55(2,3)35-27-33(28-36(31-35)56(4,5)6)34-29-48-52-49(30-34)60-46-26-15-12-21-41(46)51-50-40-20-11-14-25-45(40)58(37-17-8-7-9-18-37)47(50)32-43(54(51)60)57(52)42-23-16-22-39-38-19-10-13-24-44(38)59(48)53(39)42/h7-32H,1-6H3
• InChIKey: FYCZYRIUWWJDAQ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.80
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene?

The IUPAC name of 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene (CID 176851580) is 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene.

What is the SMILES notation for 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene?

The canonical SMILES for 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene is CC(C)(C)c1cc(-c2cc3c4c(c2)-n2c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6cc(c52)B4c2cccc4c5ccccc5n-3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene?

The InChIKey is FYCZYRIUWWJDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44BN3/c1-55(2,3)35-27-33(28-36(31-35)56(4,5)6)34-29-48-52-49(30-34)60-46-26-15-12-21-41(46)51-50-40-20-11-14-25-45(40)58(37-17-8-7-9-18-37)47(50)32-43(54(51)60)57(52)42-23-16-22-39-38-19-10-13-24-44(38)59(48)53(39)42/h7-32H,1-6H3.

What are the key properties of 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene?

17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene has a molecular weight of 769.80 g/mol, XLogP of 12.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3,5-ditert-butylphenyl)-35-phenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene is sourced from PubChem (CID 176851580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).