8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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

C76H72BN3 — CID 164936353

About 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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

8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 164936353) has the molecular formula C76H72BN3 and a molecular weight of 1038.24 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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: 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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: 164936353
• Molecular Formula: C76H72BN3
• Molecular Weight: 1038.24 g/mol
• Exact Mass: 1037.58
• IUPAC Name: 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H72BN3/c1-73(2,3)55-43-56(74(4,5)6)46-60(45-55)79-68-39-52(49-24-16-13-17-25-49)32-35-64(68)77-65-36-33-53(50-26-18-14-19-27-50)40-69(65)80(61-47-57(75(7,8)9)44-58(48-61)76(10,11)12)71-42-54(41-70(79)72(71)77)51-34-37-67-63(38-51)62-30-22-23-31-66(62)78(67)59-28-20-15-21-29-59/h13-48H,1-12H3
• InChIKey: NPWHTXAXMGTOTC-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.24
LogP ≤ 5	19.06
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 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 164936353) is 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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(N2c3cc(-c4ccccc4)ccc3B3c4ccc(-c5ccccc5)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 NPWHTXAXMGTOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H72BN3/c1-73(2,3)55-43-56(74(4,5)6)46-60(45-55)79-68-39-52(49-24-16-13-17-25-49)32-35-64(68)77-65-36-33-53(50-26-18-14-19-27-50)40-69(65)80(61-47-57(75(7,8)9)44-58(48-61)76(10,11)12)71-42-54(41-70(79)72(71)77)51-34-37-67-63(38-51)62-30-22-23-31-66(62)78(67)59-28-20-15-21-29-59/h13-48H,1-12H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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?

8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 1038.24 g/mol, XLogP of 19.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-3-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 164936353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).