15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene

C54H44B2N4 — CID 168775598

About 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene

15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene (PubChem CID 168775598) has the molecular formula C54H44B2N4 and a molecular weight of 770.60 g/mol. Its IUPAC name is 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene.

Molecular Properties

• Compound Name: 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene
• PubChem CID: 168775598
• Molecular Formula: C54H44B2N4
• Molecular Weight: 770.60 g/mol
• Exact Mass: 770.38
• IUPAC Name: 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1c3c(c4c5c1N(c1ccccc1)c1cc(C(C)(C)C)ccc1B5n1ccc5cccc-4c51)-c1cccc4ccn(c14)B23
• InChI: InChI=1S/C54H44B2N4/c1-53(2,3)35-23-25-41-43(31-35)59(37-17-9-7-10-18-37)51-47-45(39-21-13-15-33-27-29-57(49(33)39)55(41)47)46-40-22-14-16-34-28-30-58(50(34)40)56-42-26-24-36(54(4,5)6)32-44(42)60(52(51)48(46)56)38-19-11-8-12-20-38/h7-32H,1-6H3
• InChIKey: RWSDTCFALZIFEM-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.60
LogP ≤ 5	11.03
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 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene?

The IUPAC name of 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene (CID 168775598) is 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene.

What is the SMILES notation for 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene?

The canonical SMILES for 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene is CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1c3c(c4c5c1N(c1ccccc1)c1cc(C(C)(C)C)ccc1B5n1ccc5cccc-4c51)-c1cccc4ccn(c14)B23.

What is the InChIKey of 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene?

The InChIKey is RWSDTCFALZIFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44B2N4/c1-53(2,3)35-23-25-41-43(31-35)59(37-17-9-7-10-18-37)51-47-45(39-21-13-15-33-27-29-57(49(33)39)55(41)47)46-40-22-14-16-34-28-30-58(50(34)40)56-42-26-24-36(54(4,5)6)32-44(42)60(52(51)48(46)56)38-19-11-8-12-20-38/h7-32H,1-6H3.

What are the key properties of 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene?

15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene has a molecular weight of 770.60 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,24-ditert-butyl-18,21-diphenyl-10,18,21,29-tetraza-11,28-diboraundecacyclo[18.16.1.12,11.13,7.129,32.012,17.022,27.028,37.010,40.019,39.036,38]tetraconta-1(37),2(39),3,5,7(40),8,12(17),13,15,19,22(27),23,25,30,32(38),33,35-heptadecaene is sourced from PubChem (CID 168775598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).