11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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

C56H45BN2OS — CID 176736101

About 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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 176736101) has the molecular formula C56H45BN2OS and a molecular weight of 804.87 g/mol. Its IUPAC name is 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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: 176736101
• Molecular Formula: C56H45BN2OS
• Molecular Weight: 804.87 g/mol
• Exact Mass: 804.33
• IUPAC Name: 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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: CCCCc1ccc2sc3ccccc3c2c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3cc(-c4ccccc4)ccc3Oc3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C56H45BN2OS/c1-5-6-16-36-26-30-52-53(42-21-12-15-24-51(42)61-52)55(36)59-47-34-39(58-45-22-13-10-19-40(45)41-20-11-14-23-46(41)58)27-28-43(47)57-44-31-37(35-17-8-7-9-18-35)25-29-49(44)60-50-33-38(56(2,3)4)32-48(59)54(50)57/h7-15,17-34H,5-6,16H2,1-4H3
• InChIKey: FLXKGRRBDRGHLU-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 17.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-17-carbazol-9-yl-4-phenyl-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-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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 176736101) is 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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 CCCCc1ccc2sc3ccccc3c2c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3cc(-c4ccccc4)ccc3Oc3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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 FLXKGRRBDRGHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN2OS/c1-5-6-16-36-26-30-52-53(42-21-12-15-24-51(42)61-52)55(36)59-47-34-39(58-45-22-13-10-19-40(45)41-20-11-14-23-46(41)58)27-28-43(47)57-44-31-37(35-17-8-7-9-18-35)25-29-49(44)60-50-33-38(56(2,3)4)32-48(59)54(50)57/h7-15,17-34H,5-6,16H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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 804.87 g/mol, XLogP of 13.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(2-butyldibenzothiophen-1-yl)-17-carbazol-9-yl-4-phenyl-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 176736101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).