5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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

C79H47BN4S — CID 176617453

About 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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

5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 176617453) has the molecular formula C79H47BN4S and a molecular weight of 1095.15 g/mol. Its IUPAC name is 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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: 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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: 176617453
• Molecular Formula: C79H47BN4S
• Molecular Weight: 1095.15 g/mol
• Exact Mass: 1094.36
• IUPAC Name: 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5Sc5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc21
• InChI: InChI=1S/C79H47BN4S/c1-10-28-62-52(19-1)53-20-2-11-29-63(53)79(62)64-30-12-3-21-54(64)55-40-37-48(43-65(55)79)83-74-44-49(81-68-31-13-4-22-56(68)57-23-5-14-32-69(57)81)38-41-66(74)80-67-42-39-50(82-70-33-15-6-24-58(70)59-25-7-16-34-71(59)82)46-76(67)85-77-47-51(45-75(83)78(77)80)84-72-35-17-8-26-60(72)61-27-9-18-36-73(61)84/h1-47H
• InChIKey: GRYJVQLCNYLIKO-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 18.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.15
LogP ≤ 5	18.09
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 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 176617453) is 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5Sc5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc21.

What is the InChIKey of 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 GRYJVQLCNYLIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47BN4S/c1-10-28-62-52(19-1)53-20-2-11-29-63(53)79(62)64-30-12-3-21-54(64)55-40-37-48(43-65(55)79)83-74-44-49(81-68-31-13-4-22-56(68)57-23-5-14-32-69(57)81)38-41-66(74)80-67-42-39-50(82-70-33-15-6-24-58(70)59-25-7-16-34-71(59)82)46-76(67)85-77-47-51(45-75(83)78(77)80)84-72-35-17-8-26-60(72)61-27-9-18-36-73(61)84/h1-47H.

What are the key properties of 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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?

5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 1095.15 g/mol, XLogP of 18.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tri(carbazol-9-yl)-14-(9,9'-spirobi[fluorene]-2-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 176617453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).