11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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

C98H75BN2O — CID 170546536

About 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546536) has the molecular formula C98H75BN2O and a molecular weight of 1307.50 g/mol. Its IUPAC name is 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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: 170546536
• Molecular Formula: C98H75BN2O
• Molecular Weight: 1307.50 g/mol
• Exact Mass: 1306.60
• IUPAC Name: 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6c(-c7cccc8c7C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cccc6c6cccc(-c7cccc8c7C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c65)cc2c43)cc1
• InChI: InChI=1S/C98H75BN2O/c1-94(2,3)58-46-50-61(51-47-58)100-85-52-48-59(95(4,5)6)54-83(85)99-84-55-60(96(7,8)9)49-53-87(84)102-88-57-62(56-86(100)91(88)99)101-92-73(71-34-22-32-69-67-30-14-20-44-81(67)97(89(69)71)77-40-16-10-26-63(77)64-27-11-17-41-78(64)97)36-24-38-75(92)76-39-25-37-74(93(76)101)72-35-23-33-70-68-31-15-21-45-82(68)98(90(70)72)79-42-18-12-28-65(79)66-29-13-19-43-80(66)98/h10-57H,1-9H3
• InChIKey: JVFRYBIKWFPEFD-UHFFFAOYSA-N
• XLogP: 23.10
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.50
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546536) is 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6c(-c7cccc8c7C7(c9ccccc9-c9ccccc97)c7ccccc7-8)cccc6c6cccc(-c7cccc8c7C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c65)cc2c43)cc1.

What is the InChIKey of 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 JVFRYBIKWFPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H75BN2O/c1-94(2,3)58-46-50-61(51-47-58)100-85-52-48-59(95(4,5)6)54-83(85)99-84-55-60(96(7,8)9)49-53-87(84)102-88-57-62(56-86(100)91(88)99)101-92-73(71-34-22-32-69-67-30-14-20-44-81(67)97(89(69)71)77-40-16-10-26-63(77)64-27-11-17-41-78(64)97)36-24-38-75(92)76-39-25-37-74(93(76)101)72-35-23-33-70-68-31-15-21-45-82(68)98(90(70)72)79-42-18-12-28-65(79)66-29-13-19-43-80(66)98/h10-57H,1-9H3.

What are the key properties of 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 1307.50 g/mol, XLogP of 23.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).