8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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

C128H147B2N5 — CID 161474169

About 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 161474169) has the molecular formula C128H147B2N5 and a molecular weight of 1777.24 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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: 161474169
• Molecular Formula: C128H147B2N5
• Molecular Weight: 1777.24 g/mol
• Exact Mass: 1776.18
• IUPAC Name: 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H70BN3.C58H77BN2/c1-67(2,3)51-39-52(68(4,5)6)42-57(41-51)73-62-35-33-49(47-25-17-13-18-26-47)37-60(62)71-61-38-50(48-27-19-14-20-28-48)34-36-63(61)74(58-43-53(69(7,8)9)40-54(44-58)70(10,11)12)65-46-59(45-64(73)66(65)71)72(55-29-21-15-22-30-55)56-31-23-16-24-32-56;1-52(2,3)36-22-24-45-47(32-36)60(43-28-38(54(7,8)9)26-39(29-43)55(10,11)12)49-34-42(58(19,20)21)35-50-51(49)59(45)46-25-23-37(53(4,5)6)33-48(46)61(50)44-30-40(56(13,14)15)27-41(31-44)57(16,17)18/h13-46H,1-12H3;22-35H,1-21H3
• InChIKey: WDMLGLNZMLLSRE-UHFFFAOYSA-N
• XLogP: 32.61
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1777.24
LogP ≤ 5	32.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 161474169) is 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 WDMLGLNZMLLSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H70BN3.C58H77BN2/c1-67(2,3)51-39-52(68(4,5)6)42-57(41-51)73-62-35-33-49(47-25-17-13-18-26-47)37-60(62)71-61-38-50(48-27-19-14-20-28-48)34-36-63(61)74(58-43-53(69(7,8)9)40-54(44-58)70(10,11)12)65-46-59(45-64(73)66(65)71)72(55-29-21-15-22-30-55)56-31-23-16-24-32-56;1-52(2,3)36-22-24-45-47(32-36)60(43-28-38(54(7,8)9)26-39(29-43)55(10,11)12)49-34-42(58(19,20)21)35-50-51(49)59(45)46-25-23-37(53(4,5)6)33-48(46)61(50)44-30-40(56(13,14)15)27-41(31-44)57(16,17)18/h13-46H,1-12H3;22-35H,1-21H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 1777.24 g/mol, XLogP of 32.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-N,N,4,18-tetraphenyl-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-amine;5,11,17-tritert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 161474169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).