15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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

C56H40B2N4S — CID 169287429

About 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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 169287429) has the molecular formula C56H40B2N4S and a molecular weight of 822.65 g/mol. Its IUPAC name is 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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: 169287429
• Molecular Formula: C56H40B2N4S
• Molecular Weight: 822.65 g/mol
• Exact Mass: 822.32
• IUPAC Name: 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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: CSc1ccc2c(c1)N(c1ccccc1)c1c3c(c4c5c1N(c1ccccc1)c1cc(-c6c(C)cc(C)cc6C)ccc1B5n1ccc5cccc-4c51)-c1cccc4ccn(c14)B23
• InChI: InChI=1S/C56H40B2N4S/c1-33-29-34(2)48(35(3)30-33)38-21-23-44-46(31-38)61(39-15-7-5-8-16-39)55-51-49(42-19-11-13-36-25-27-59(53(36)42)57(44)51)50-43-20-12-14-37-26-28-60(54(37)43)58-45-24-22-41(63-4)32-47(45)62(56(55)52(50)58)40-17-9-6-10-18-40/h5-32H,1-4H3
• InChIKey: LVOJITBKFMXSML-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.65
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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 169287429) is 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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 CSc1ccc2c(c1)N(c1ccccc1)c1c3c(c4c5c1N(c1ccccc1)c1cc(-c6c(C)cc(C)cc6C)ccc1B5n1ccc5cccc-4c51)-c1cccc4ccn(c14)B23.

What is the InChIKey of 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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 LVOJITBKFMXSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40B2N4S/c1-33-29-34(2)48(35(3)30-33)38-21-23-44-46(31-38)61(39-15-7-5-8-16-39)55-51-49(42-19-11-13-36-25-27-59(53(36)42)57(44)51)50-43-20-12-14-37-26-28-60(54(37)43)58-45-24-22-41(63-4)32-47(45)62(56(55)52(50)58)40-17-9-6-10-18-40/h5-32H,1-4H3.

What are the key properties of 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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 822.65 g/mol, XLogP of 11.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methylsulfanyl-18,21-diphenyl-24-(2,4,6-trimethylphenyl)-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 169287429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).