5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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

C222H227B3N6 — CID 164959323

About 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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

5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 164959323) has the molecular formula C222H227B3N6 and a molecular weight of 3011.74 g/mol. Its IUPAC name is 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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: 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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: 164959323
• Molecular Formula: C222H227B3N6
• Molecular Weight: 3011.74 g/mol
• Exact Mass: 3009.82
• IUPAC Name: 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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)c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)B4c6ccc(C(C)(C)C)cc6N(c6ccc(C(C)(C)C)cc6)c6cc(C(C)(C)C)cc(c64)N5c4ccc(C(C)(C)C)cc4)cc3)c3ccccc23)cc1.CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc5c3B4c3ccc(C(C)(C)C)cc3N5c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.CC(C)(C)c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)B4c6ccc(C(C)(C)C)cc6N(c6ccc(C(C)(C)C)cc6)c6cc(C(C)(C)C)cc(c64)N5c4ccc(C(C)(C)C)cc4)c3)c3ccccc23)cc1
• InChI: InChI=1S/2C76H77BN2.C70H73BN2/c1-72(2,3)52-30-27-48(28-31-52)69-59-23-16-18-25-61(59)70(62-26-19-17-24-60(62)69)51-22-20-21-49(43-51)50-29-42-65-64(44-50)77-63-41-36-55(75(10,11)12)45-66(63)79(58-39-34-54(35-40-58)74(7,8)9)68-47-56(76(13,14)15)46-67(71(68)77)78(65)57-37-32-53(33-38-57)73(4,5)6;1-72(2,3)52-31-28-50(29-32-52)70-61-22-18-16-20-59(61)69(60-21-17-19-23-62(60)70)49-26-24-48(25-27-49)51-30-43-65-64(44-51)77-63-42-37-55(75(10,11)12)45-66(63)79(58-40-35-54(36-41-58)74(7,8)9)68-47-56(76(13,14)15)46-67(71(68)77)78(65)57-38-33-53(34-39-57)73(4,5)6;1-66(2,3)46-27-24-44(25-28-46)63-53-20-16-18-22-55(53)64(56-23-19-17-21-54(56)63)45-26-38-57-59(40-45)72(51-34-29-47(30-35-51)67(4,5)6)61-42-50(70(13,14)15)43-62-65(61)71(57)58-39-33-49(69(10,11)12)41-60(58)73(62)52-36-31-48(32-37-52)68(7,8)9/h2*16-47H,1-15H3;16-43H,1-15H3
• InChIKey: BPNFNRWXAKDKRN-UHFFFAOYSA-N
• XLogP: 57.03
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3011.74
LogP ≤ 5	57.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 164959323) is 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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)c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)B4c6ccc(C(C)(C)C)cc6N(c6ccc(C(C)(C)C)cc6)c6cc(C(C)(C)C)cc(c64)N5c4ccc(C(C)(C)C)cc4)cc3)c3ccccc23)cc1.CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc5c3B4c3ccc(C(C)(C)C)cc3N5c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.CC(C)(C)c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)B4c6ccc(C(C)(C)C)cc6N(c6ccc(C(C)(C)C)cc6)c6cc(C(C)(C)C)cc(c64)N5c4ccc(C(C)(C)C)cc4)c3)c3ccccc23)cc1.

What is the InChIKey of 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 BPNFNRWXAKDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C76H77BN2.C70H73BN2/c1-72(2,3)52-30-27-48(28-31-52)69-59-23-16-18-25-61(59)70(62-26-19-17-24-60(62)69)51-22-20-21-49(43-51)50-29-42-65-64(44-50)77-63-41-36-55(75(10,11)12)45-66(63)79(58-39-34-54(35-40-58)74(7,8)9)68-47-56(76(13,14)15)46-67(71(68)77)78(65)57-37-32-53(33-38-57)73(4,5)6;1-72(2,3)52-31-28-50(29-32-52)70-61-22-18-16-20-59(61)69(60-21-17-19-23-62(60)70)49-26-24-48(25-27-49)51-30-43-65-64(44-51)77-63-42-37-55(75(10,11)12)45-66(63)79(58-40-35-54(36-41-58)74(7,8)9)68-47-56(76(13,14)15)46-67(71(68)77)78(65)57-38-33-53(34-39-57)73(4,5)6;1-66(2,3)46-27-24-44(25-28-46)63-53-20-16-18-22-55(53)64(56-23-19-17-21-54(56)63)45-26-38-57-59(40-45)72(51-34-29-47(30-35-51)67(4,5)6)61-42-50(70(13,14)15)43-62-65(61)71(57)58-39-33-49(69(10,11)12)41-60(58)73(62)52-36-31-48(32-37-52)68(7,8)9/h2*16-47H,1-15H3;16-43H,1-15H3.

What are the key properties of 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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?

5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 3011.74 g/mol, XLogP of 57.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-17-[10-(4-tert-butylphenyl)anthracen-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[3-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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;11,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-4-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-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 164959323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).