4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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

C78H84BN3 — CID 155618066

About 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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

4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 155618066) has the molecular formula C78H84BN3 and a molecular weight of 1074.36 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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: 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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: 155618066
• Molecular Formula: C78H84BN3
• Molecular Weight: 1074.36 g/mol
• Exact Mass: 1073.68
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C78H84BN3/c1-73(2,3)53-31-35-66-64(45-53)79-65-46-54(74(4,5)6)32-36-67(65)81(60-43-57(77(13,14)15)40-58(44-60)78(16,17)18)71-48-61(47-70(72(71)79)80(66)59-41-55(75(7,8)9)39-56(42-59)76(10,11)12)82-68-37-51(49-25-21-19-22-26-49)29-33-62(68)63-34-30-52(38-69(63)82)50-27-23-20-24-28-50/h19-48H,1-18H3
• InChIKey: JGQQWEHPFDIWOC-UHFFFAOYSA-N
• XLogP: 19.99
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.36
LogP ≤ 5	19.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 155618066) is 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 JGQQWEHPFDIWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H84BN3/c1-73(2,3)53-31-35-66-64(45-53)79-65-46-54(74(4,5)6)32-36-67(65)81(60-43-57(77(13,14)15)40-58(44-60)78(16,17)18)71-48-61(47-70(72(71)79)80(66)59-41-55(75(7,8)9)39-56(42-59)76(10,11)12)82-68-37-51(49-25-21-19-22-26-49)29-33-62(68)63-34-30-52(38-69(63)82)50-27-23-20-24-28-50/h19-48H,1-18H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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?

4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 1074.36 g/mol, XLogP of 19.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-11-(2,7-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 155618066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).