8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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

C107H109BN4 — CID 177103357

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 177103357) has the molecular formula C107H109BN4 and a molecular weight of 1461.89 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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: 177103357
• Molecular Formula: C107H109BN4
• Molecular Weight: 1461.89 g/mol
• Exact Mass: 1460.87
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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)Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C107H109BN4/c1-101(2,3)66-67-54-96-98-97(55-67)112(100-82(70-38-30-24-31-39-70)62-77(107(19,20)21)63-83(100)71-40-32-25-33-41-71)95-65-79(110-92-52-44-74(104(10,11)12)58-86(92)87-59-75(105(13,14)15)45-53-93(87)110)47-49-89(95)108(98)88-48-46-78(109-90-50-42-72(102(4,5)6)56-84(90)85-57-73(103(7,8)9)43-51-91(85)109)64-94(88)111(96)99-80(68-34-26-22-27-35-68)60-76(106(16,17)18)61-81(99)69-36-28-23-29-37-69/h22-65H,66H2,1-21H3
• InChIKey: IXPXTRWRIOUVEZ-UHFFFAOYSA-N
• XLogP: 28.00
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1461.89
LogP ≤ 5	28.00
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)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 177103357) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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)Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 IXPXTRWRIOUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H109BN4/c1-101(2,3)66-67-54-96-98-97(55-67)112(100-82(70-38-30-24-31-39-70)62-77(107(19,20)21)63-83(100)71-40-32-25-33-41-71)95-65-79(110-92-52-44-74(104(10,11)12)58-86(92)87-59-75(105(13,14)15)45-53-93(87)110)47-49-89(95)108(98)88-48-46-78(109-90-50-42-72(102(4,5)6)56-84(90)85-57-73(103(7,8)9)43-51-91(85)109)64-94(88)111(96)99-80(68-34-26-22-27-35-68)60-76(106(16,17)18)61-81(99)69-36-28-23-29-37-69/h22-65H,66H2,1-21H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 1461.89 g/mol, XLogP of 28.00, 9 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)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(2,2-dimethylpropyl)-8,14-diaza-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 177103357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).