26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene

C60H31B2N3O3S — CID 168813488

About 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene

26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene (PubChem CID 168813488) has the molecular formula C60H31B2N3O3S and a molecular weight of 895.62 g/mol. Its IUPAC name is 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene.

Molecular Properties

• Compound Name: 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene
• PubChem CID: 168813488
• Molecular Formula: C60H31B2N3O3S
• Molecular Weight: 895.62 g/mol
• Exact Mass: 895.23
• IUPAC Name: 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene
• SMILES: c1cc2c3c(c1)B1c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc5c6c(c41)N3c1c(cc3c(oc4ccccc43)c1S2)B6c1ccc(-n2c3ccccc3c3ccccc32)cc1O5
• InChI: InChI=1S/C60H31B2N3O3S/c1-6-18-44-34(12-1)35-13-2-7-19-45(35)63(44)32-24-26-40-49(28-32)66-51-31-52-55-58-54(51)61(40)42-17-11-23-53-56(42)65(58)57-43(30-39-38-16-5-10-22-48(38)68-59(39)60(57)69-53)62(55)41-27-25-33(29-50(41)67-52)64-46-20-8-3-14-36(46)37-15-4-9-21-47(37)64/h1-31H
• InChIKey: ZIDMWMMWMTTWQZ-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 44.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.62
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?

The IUPAC name of 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene (CID 168813488) is 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene.

What is the SMILES notation for 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?

The canonical SMILES for 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene is c1cc2c3c(c1)B1c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc5c6c(c41)N3c1c(cc3c(oc4ccccc43)c1S2)B6c1ccc(-n2c3ccccc3c3ccccc32)cc1O5.

What is the InChIKey of 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?

The InChIKey is ZIDMWMMWMTTWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H31B2N3O3S/c1-6-18-44-34(12-1)35-13-2-7-19-45(35)63(44)32-24-26-40-49(28-32)66-51-31-52-55-58-54(51)61(40)42-17-11-23-53-56(42)65(58)57-43(30-39-38-16-5-10-22-48(38)68-59(39)60(57)69-53)62(55)41-27-25-33(29-50(41)67-52)64-46-20-8-3-14-36(46)37-15-4-9-21-47(37)64/h1-31H.

What are the key properties of 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene?

26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene has a molecular weight of 895.62 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 26,36-di(carbazol-9-yl)-13,29,33-trioxa-16-thia-2-aza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene is sourced from PubChem (CID 168813488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).