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

C110H101BN2 — CID 177078365

About 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 177078365) has the molecular formula C110H101BN2 and a molecular weight of 1461.84 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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: 177078365
• Molecular Formula: C110H101BN2
• Molecular Weight: 1461.84 g/mol
• Exact Mass: 1460.81
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)ccc2N4c2c(-c3ccc(-c4ccccc4)cc3)cc(C(C)(C)C)cc2-c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C110H101BN2/c1-106(2,3)88-61-87(62-89(65-88)107(4,5)6)83-54-56-97-100(64-83)113(105-93(78-42-30-20-31-43-78)66-90(108(7,8)9)67-94(105)79-44-32-21-33-45-79)102-71-92(110(13,14)15)70-101-103(102)111(97)98-63-82(86-59-84(74-38-26-18-27-39-74)58-85(60-86)75-40-28-19-29-41-75)55-57-99(98)112(101)104-95(80-50-46-76(47-51-80)72-34-22-16-23-35-72)68-91(109(10,11)12)69-96(104)81-52-48-77(49-53-81)73-36-24-17-25-37-73/h16-71H,1-15H3
• InChIKey: IEIDUKRPUYPQBI-UHFFFAOYSA-N
• XLogP: 28.93
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1461.84
LogP ≤ 5	28.93
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-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 177078365) is 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)ccc2N4c2c(-c3ccc(-c4ccccc4)cc3)cc(C(C)(C)C)cc2-c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 IEIDUKRPUYPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H101BN2/c1-106(2,3)88-61-87(62-89(65-88)107(4,5)6)83-54-56-97-100(64-83)113(105-93(78-42-30-20-31-43-78)66-90(108(7,8)9)67-94(105)79-44-32-21-33-45-79)102-71-92(110(13,14)15)70-101-103(102)111(97)98-63-82(86-59-84(74-38-26-18-27-39-74)58-85(60-86)75-40-28-19-29-41-75)55-57-99(98)112(101)104-95(80-50-46-76(47-51-80)72-34-22-16-23-35-72)68-91(109(10,11)12)69-96(104)81-52-48-77(49-53-81)73-36-24-17-25-37-73/h16-71H,1-15H3.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 1461.84 g/mol, XLogP of 28.93, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 177078365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).