6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene

C56H45BN2SSi — CID 174127607

About 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene

6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene (PubChem CID 174127607) has the molecular formula C56H45BN2SSi and a molecular weight of 816.96 g/mol. Its IUPAC name is 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene
• PubChem CID: 174127607
• Molecular Formula: C56H45BN2SSi
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.32
• IUPAC Name: 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2[Si]4(c2ccccc2)c2ccccc2)c2c1c-3cc1sc3ccccc3c21
• InChI: InChI=1S/C56H45BN2SSi/c1-55(2,3)34-28-29-44-39(30-34)41-31-35(56(4,5)6)32-42-40-33-47-50(38-22-13-15-25-46(38)60-47)54-51(40)57(59(44)52(41)42)43-23-17-27-49-53(43)58(54)45-24-14-16-26-48(45)61(49,36-18-9-7-10-19-36)37-20-11-8-12-21-37/h7-33H,1-6H3
• InChIKey: YAHBTXZWNCRSKM-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	10.87
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 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene?

The IUPAC name of 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene (CID 174127607) is 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene.

What is the SMILES notation for 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene?

The canonical SMILES for 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cccc4c2N(c2ccccc2[Si]4(c2ccccc2)c2ccccc2)c2c1c-3cc1sc3ccccc3c21.

What is the InChIKey of 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene?

The InChIKey is YAHBTXZWNCRSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN2SSi/c1-55(2,3)34-28-29-44-39(30-34)41-31-35(56(4,5)6)32-42-40-33-47-50(38-22-13-15-25-46(38)60-47)54-51(40)57(59(44)52(41)42)43-23-17-27-49-53(43)58(54)45-24-14-16-26-48(45)61(49,36-18-9-7-10-19-36)37-20-11-8-12-21-37/h7-33H,1-6H3.

What are the key properties of 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene?

6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene has a molecular weight of 816.96 g/mol, XLogP of 10.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-33,33-diphenyl-17-thia-2,26-diaza-33-sila-1-boraundecacyclo[23.13.1.12,9.126,34.03,8.014,39.016,24.018,23.027,32.013,41.038,40]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),18,20,22,25(39),27,29,31,34,36,38(40)-octadecaene is sourced from PubChem (CID 174127607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).