17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene

C56H41BN2OS2 — CID 174130168

About 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene

17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene (PubChem CID 174130168) has the molecular formula C56H41BN2OS2 and a molecular weight of 832.90 g/mol. Its IUPAC name is 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene
• PubChem CID: 174130168
• Molecular Formula: C56H41BN2OS2
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.28
• IUPAC Name: 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc2c(oc4ccccc42)c2c1B3N(c1cccc3sc4ccccc4c13)c1ccc3sc4ccccc4c3c1-2
• InChI: InChI=1S/C56H41BN2OS2/c1-55(2,3)30-22-23-39-35(26-30)36-27-31(56(4,5)6)28-38-53(36)58(39)42-29-37-32-14-7-10-18-43(32)60-54(37)51-50-41(24-25-47-49(50)34-16-9-12-20-45(34)62-47)59(57(38)52(42)51)40-17-13-21-46-48(40)33-15-8-11-19-44(33)61-46/h7-29H,1-6H3
• InChIKey: JKRRGYGOKYYBOQ-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	15.25
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 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene?

The IUPAC name of 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene (CID 174130168) is 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene.

What is the SMILES notation for 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene?

The canonical SMILES for 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc2c(oc4ccccc42)c2c1B3N(c1cccc3sc4ccccc4c13)c1ccc3sc4ccccc4c3c1-2.

What is the InChIKey of 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene?

The InChIKey is JKRRGYGOKYYBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2OS2/c1-55(2,3)30-22-23-39-35(26-30)36-27-31(56(4,5)6)28-38-53(36)58(39)42-29-37-32-14-7-10-18-43(32)60-54(37)51-50-41(24-25-47-49(50)34-16-9-12-20-45(34)62-47)59(57(38)52(42)51)40-17-13-21-46-48(40)33-15-8-11-19-44(33)61-46/h7-29H,1-6H3.

What are the key properties of 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene?

17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene has a molecular weight of 832.90 g/mol, XLogP of 15.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17,22-ditert-butyl-26-dibenzothiophen-1-yl-3-oxa-31-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.030,38.032,37.024,41]hentetraconta-1,4,6,8,10,12(40),14(19),15,17,20(41),21,23,27(39),28,30(38),32,34,36-octadecaene is sourced from PubChem (CID 174130168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).