8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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

C106H91BN4 — CID 172526616

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 172526616) has the molecular formula C106H91BN4 and a molecular weight of 1439.78 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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: 172526616
• Molecular Formula: C106H91BN4
• Molecular Weight: 1439.78 g/mol
• Exact Mass: 1438.78
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C106H91BN4/c1-103(2,3)75-57-73(58-76(62-75)104(4,5)6)72-53-55-89-95(59-72)110(101-85(68-35-18-13-19-36-68)63-77(105(7,8)9)64-86(101)69-37-20-14-21-38-69)97-60-74(81-48-34-52-94-99(81)84-47-30-33-51-93(84)108(94)79-43-26-17-27-44-79)61-98-100(97)107(89)90-56-54-80(109-91-49-31-28-45-82(91)83-46-29-32-50-92(83)109)67-96(90)111(98)102-87(70-39-22-15-23-40-70)65-78(106(10,11)12)66-88(102)71-41-24-16-25-42-71/h13-67H,1-12H3/i28D,29D,31D,32D,45D,46D,49D,50D
• InChIKey: YIKMLJSXAYJWDW-JKWCNQFTSA-N
• XLogP: 27.16
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.78
LogP ≤ 5	27.16
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 172526616) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 YIKMLJSXAYJWDW-JKWCNQFTSA-N. The full InChI is InChI=1S/C106H91BN4/c1-103(2,3)75-57-73(58-76(62-75)104(4,5)6)72-53-55-89-95(59-72)110(101-85(68-35-18-13-19-36-68)63-77(105(7,8)9)64-86(101)69-37-20-14-21-38-69)97-60-74(81-48-34-52-94-99(81)84-47-30-33-51-93(84)108(94)79-43-26-17-27-44-79)61-98-100(97)107(89)90-56-54-80(109-91-49-31-28-45-82(91)83-46-29-32-50-92(83)109)67-96(90)111(98)102-87(70-39-22-15-23-40-70)65-78(106(10,11)12)66-88(102)71-41-24-16-25-42-71/h13-67H,1-12H3/i28D,29D,31D,32D,45D,46D,49D,50D.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 1439.78 g/mol, XLogP of 27.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-4-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 172526616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).