11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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

C62H48BN3OS — CID 176736234

About 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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 176736234) has the molecular formula C62H48BN3OS and a molecular weight of 893.97 g/mol. Its IUPAC name is 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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: 176736234
• Molecular Formula: C62H48BN3OS
• Molecular Weight: 893.97 g/mol
• Exact Mass: 893.36
• IUPAC Name: 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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: CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12
• InChI: InChI=1S/C62H48BN3OS/c1-5-6-17-45-53(32-33-59-60(45)46-22-11-16-27-58(46)68-59)66-54-36-39(64-49-23-12-7-18-41(49)42-19-8-13-24-50(42)64)28-30-47(54)63-48-31-29-40(65-51-25-14-9-20-43(51)44-21-10-15-26-52(44)65)37-56(48)67-57-35-38(62(2,3)4)34-55(66)61(57)63/h7-16,18-37H,5-6,17H2,1-4H3
• InChIKey: WHYQLLONKDMMBE-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 22.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.97
LogP ≤ 5	15.29
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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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 176736234) is 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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 CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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 WHYQLLONKDMMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48BN3OS/c1-5-6-17-45-53(32-33-59-60(45)46-22-11-16-27-58(46)68-59)66-54-36-39(64-49-23-12-7-18-41(49)42-19-8-13-24-50(42)64)28-30-47(54)63-48-31-29-40(65-51-25-14-9-20-43(51)44-21-10-15-26-52(44)65)37-56(48)67-57-35-38(62(2,3)4)34-55(66)61(57)63/h7-16,18-37H,5-6,17H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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 893.97 g/mol, XLogP of 15.29, 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-(1-butyldibenzothiophen-2-yl)-5,17-di(carbazol-9-yl)-8-oxa-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 176736234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).