3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile

C195H151B3N8 — CID 159695020

About 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile

3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 159695020) has the molecular formula C195H151B3N8 and a molecular weight of 2638.84 g/mol. Its IUPAC name is 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
• PubChem CID: 159695020
• Molecular Formula: C195H151B3N8
• Molecular Weight: 2638.84 g/mol
• Exact Mass: 2637.23
• IUPAC Name: 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc(C(C)(C)c4ccccc4)c3)cc3c1B2c1ccccc1N3c1ccccc1.CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc(C#N)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccccc1.CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc(C#N)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)cc3c1B2c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C69H55BN2.C65H52BN3.C61H44BN3/c1-68(2,3)51-38-39-60-62(45-51)72(54-30-16-9-17-31-54)64-44-48(43-63-67(64)70(60)59-36-22-23-37-61(59)71(63)53-28-14-8-15-29-53)47-40-49(42-52(41-47)69(4,5)50-26-12-7-13-27-50)66-57-34-20-18-32-55(57)65(46-24-10-6-11-25-46)56-33-19-21-35-58(56)66;1-64(2,3)47-30-32-55-57(39-47)68(49-22-12-8-13-23-49)59-37-45(38-60-63(59)66(55)56-33-31-48(65(4,5)6)40-58(56)69(60)50-24-14-9-15-25-50)44-34-42(41-67)35-46(36-44)62-53-28-18-16-26-51(53)61(43-20-10-7-11-21-43)52-27-17-19-29-54(52)62;1-61(2,3)45-31-32-53-55(38-45)65(47-23-11-6-12-24-47)57-37-43(36-56-60(57)62(53)52-29-17-18-30-54(52)64(56)46-21-9-5-10-22-46)42-33-40(39-63)34-44(35-42)59-50-27-15-13-25-48(50)58(41-19-7-4-8-20-41)49-26-14-16-28-51(49)59/h6-45H,1-5H3;7-40H,1-6H3;4-38H,1-3H3
• InChIKey: MWWXTCKABBCYIQ-UHFFFAOYSA-N
• XLogP: 46.49
• TPSA: 67.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2638.84
LogP ≤ 5	46.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The IUPAC name of 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile (CID 159695020) is 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile.

What is the SMILES notation for 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The canonical SMILES for 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc(C(C)(C)c4ccccc4)c3)cc3c1B2c1ccccc1N3c1ccccc1.CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc(C#N)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccccc1.CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3cc(C#N)cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)cc3c1B2c1ccccc1N3c1ccccc1.

What is the InChIKey of 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

The InChIKey is MWWXTCKABBCYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H55BN2.C65H52BN3.C61H44BN3/c1-68(2,3)51-38-39-60-62(45-51)72(54-30-16-9-17-31-54)64-44-48(43-63-67(64)70(60)59-36-22-23-37-61(59)71(63)53-28-14-8-15-29-53)47-40-49(42-52(41-47)69(4,5)50-26-12-7-13-27-50)66-57-34-20-18-32-55(57)65(46-24-10-6-11-25-46)56-33-19-21-35-58(56)66;1-64(2,3)47-30-32-55-57(39-47)68(49-22-12-8-13-23-49)59-37-45(38-60-63(59)66(55)56-33-31-48(65(4,5)6)40-58(56)69(60)50-24-14-9-15-25-50)44-34-42(41-67)35-46(36-44)62-53-28-18-16-26-51(53)61(43-20-10-7-11-21-43)52-27-17-19-29-54(52)62;1-61(2,3)45-31-32-53-55(38-45)65(47-23-11-6-12-24-47)57-37-43(36-56-60(57)62(53)52-29-17-18-30-54(52)64(56)46-21-9-5-10-22-46)42-33-40(39-63)34-44(35-42)59-50-27-15-13-25-48(50)58(41-19-7-4-8-20-41)49-26-14-16-28-51(49)59/h6-45H,1-5H3;7-40H,1-6H3;4-38H,1-3H3.

What are the key properties of 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile?

3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile has a molecular weight of 2638.84 g/mol, XLogP of 46.49, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-tert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile;5-tert-butyl-8,14-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;3-(5,17-ditert-butyl-8,14-diphenyl-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-nonaen-11-yl)-5-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 159695020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).