8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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

C111H101BN4 — CID 177102961

About 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177102961) has the molecular formula C111H101BN4 and a molecular weight of 1501.87 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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: 177102961
• Molecular Formula: C111H101BN4
• Molecular Weight: 1501.87 g/mol
• Exact Mass: 1500.81
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C111H101BN4/c1-107(2,3)70-71-58-104-106-105(59-71)116(97-57-47-85(111(13,14)15)67-89(97)81-39-29-41-83(61-81)109(7,8)9)103-69-87(114-100-54-44-78(74-34-24-18-25-35-74)64-92(100)93-65-79(45-55-101(93)114)75-36-26-19-27-37-75)49-51-95(103)112(106)94-50-48-86(68-102(94)115(104)96-56-46-84(110(10,11)12)66-88(96)80-38-28-40-82(60-80)108(4,5)6)113-98-52-42-76(72-30-20-16-21-31-72)62-90(98)91-63-77(43-53-99(91)113)73-32-22-17-23-33-73/h16-69H,70H2,1-15H3
• InChIKey: JHMHDICQRHVOJV-UHFFFAOYSA-N
• XLogP: 28.74
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.87
LogP ≤ 5	28.74
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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177102961) is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 JHMHDICQRHVOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H101BN4/c1-107(2,3)70-71-58-104-106-105(59-71)116(97-57-47-85(111(13,14)15)67-89(97)81-39-29-41-83(61-81)109(7,8)9)103-69-87(114-100-54-44-78(74-34-24-18-25-35-74)64-92(100)93-65-79(45-55-101(93)114)75-36-26-19-27-37-75)49-51-95(103)112(106)94-50-48-86(68-102(94)115(104)96-56-46-84(110(10,11)12)66-88(96)80-38-28-40-82(60-80)108(4,5)6)113-98-52-42-76(72-30-20-16-21-31-72)62-90(98)91-63-77(43-53-99(91)113)73-32-22-17-23-33-73/h16-69H,70H2,1-15H3.

What are the key properties of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 1501.87 g/mol, XLogP of 28.74, 11 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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177102961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).