11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C62H48BN3S2 — CID 176735763

About 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176735763) has the molecular formula C62H48BN3S2 and a molecular weight of 910.03 g/mol. Its IUPAC name is 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176735763
• Molecular Formula: C62H48BN3S2
• Molecular Weight: 910.03 g/mol
• Exact Mass: 909.34
• IUPAC Name: 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCCCc1ccc2sc3ccccc3c2c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Sc3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C62H48BN3S2/c1-5-6-17-38-28-33-56-59(46-22-11-16-27-55(46)67-56)61(38)66-53-36-40(64-49-23-12-7-18-42(49)43-19-8-13-24-50(43)64)29-31-47(53)63-48-32-30-41(65-51-25-14-9-20-44(51)45-21-10-15-26-52(45)65)37-57(48)68-58-35-39(62(2,3)4)34-54(66)60(58)63/h7-16,18-37H,5-6,17H2,1-4H3
• InChIKey: SZNTUDXLMPXCTF-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 13.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.03
LogP ≤ 5	15.65
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 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176735763) is 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCCCc1ccc2sc3ccccc3c2c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Sc3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is SZNTUDXLMPXCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48BN3S2/c1-5-6-17-38-28-33-56-59(46-22-11-16-27-55(46)67-56)61(38)66-53-36-40(64-49-23-12-7-18-42(49)43-19-8-13-24-50(43)64)29-31-47(53)63-48-32-30-41(65-51-25-14-9-20-44(51)45-21-10-15-26-52(45)65)37-57(48)68-58-35-39(62(2,3)4)34-54(66)60(58)63/h7-16,18-37H,5-6,17H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 910.03 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-5,17-di(carbazol-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176735763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).