11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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

C97H79BN2 — CID 171443791

About 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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

11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 171443791) has the molecular formula C97H79BN2 and a molecular weight of 1283.52 g/mol. Its IUPAC name is 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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: 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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: 171443791
• Molecular Formula: C97H79BN2
• Molecular Weight: 1283.52 g/mol
• Exact Mass: 1282.63
• IUPAC Name: 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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)c1cc(-c2ccc3c(c2)B2c4ccc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C97H79BN2/c1-94(2,3)69-55-68(56-70(59-69)95(4,5)6)66-52-54-86-85(57-66)98-84-53-51-67(72-42-28-47-80-79-41-24-27-50-83(79)97(90(72)80)81-48-25-22-39-77(81)78-40-23-26-49-82(78)97)58-87(84)100(93-75(64-35-18-12-19-36-64)45-30-46-76(93)65-37-20-13-21-38-65)89-61-71(96(7,8)9)60-88(91(89)98)99(86)92-73(62-31-14-10-15-32-62)43-29-44-74(92)63-33-16-11-17-34-63/h10-61H,1-9H3
• InChIKey: FQRQWRKKMGZJKB-UHFFFAOYSA-N
• XLogP: 24.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.52
LogP ≤ 5	24.01
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 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 171443791) is 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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)c1cc(-c2ccc3c(c2)B2c4ccc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 FQRQWRKKMGZJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H79BN2/c1-94(2,3)69-55-68(56-70(59-69)95(4,5)6)66-52-54-86-85(57-66)98-84-53-51-67(72-42-28-47-80-79-41-24-27-50-83(79)97(90(72)80)81-48-25-22-39-77(81)78-40-23-26-49-82(78)97)58-87(84)100(93-75(64-35-18-12-19-36-64)45-30-46-76(93)65-37-20-13-21-38-65)89-61-71(96(7,8)9)60-88(91(89)98)99(86)92-73(62-31-14-10-15-32-62)43-29-44-74(92)63-33-16-11-17-34-63/h10-61H,1-9H3.

What are the key properties of 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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?

11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 1283.52 g/mol, XLogP of 24.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4-(3,5-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-17-(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 171443791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).