4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C87H67BN2 — CID 171443840

About 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171443840) has the molecular formula C87H67BN2 and a molecular weight of 1151.32 g/mol. Its IUPAC name is 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171443840
• Molecular Formula: C87H67BN2
• Molecular Weight: 1151.32 g/mol
• Exact Mass: 1150.54
• IUPAC Name: 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4cccc5c4C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C87H67BN2/c1-85(2,3)61-49-51-77-76(54-61)88-75-50-48-62(86(4,5)6)55-78(75)90(84-66(58-32-15-9-16-33-58)42-27-43-67(84)59-34-17-10-18-35-59)80-53-60(52-79(82(80)88)89(77)83-64(56-28-11-7-12-29-56)40-26-41-65(83)57-30-13-8-14-31-57)63-39-25-44-71-70-38-21-24-47-74(70)87(81(63)71)72-45-22-19-36-68(72)69-37-20-23-46-73(69)87/h7-55H,1-6H3
• InChIKey: XNNOSBWGAIQDOA-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.32
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171443840) is 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)B1c3ccc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-c4cccc5c4C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is XNNOSBWGAIQDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H67BN2/c1-85(2,3)61-49-51-77-76(54-61)88-75-50-48-62(86(4,5)6)55-78(75)90(84-66(58-32-15-9-16-33-58)42-27-43-67(84)59-34-17-10-18-35-59)80-53-60(52-79(82(80)88)89(77)83-64(56-28-11-7-12-29-56)40-26-41-65(83)57-30-13-8-14-31-57)63-39-25-44-71-70-38-21-24-47-74(70)87(81(63)71)72-45-22-19-36-68(72)69-37-20-23-46-73(69)87/h7-55H,1-6H3.

What are the key properties of 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1151.32 g/mol, XLogP of 21.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171443840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).