11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene

C80H72BN3 — CID 166562755

About 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene

11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene (PubChem CID 166562755) has the molecular formula C80H72BN3 and a molecular weight of 1086.29 g/mol. Its IUPAC name is 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 166562755
• Molecular Formula: C80H72BN3
• Molecular Weight: 1086.29 g/mol
• Exact Mass: 1085.58
• IUPAC Name: 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C80H72BN3/c1-77(2,3)60-36-44-70-66(48-60)67-49-61(78(4,5)6)37-45-71(67)84(70)65-51-74-76-75(52-65)83(64-41-34-59(35-42-64)79(7,8)57-27-19-13-20-28-57)73-46-38-62(80(9,10)58-29-21-14-22-30-58)50-69(73)81(76)68-47-56(54-25-17-12-18-26-54)33-43-72(68)82(74)63-39-31-55(32-40-63)53-23-15-11-16-24-53/h11-52H,1-10H3
• InChIKey: QTXGRMXJRQTZRU-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.29
LogP ≤ 5	19.45
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 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene (CID 166562755) is 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is QTXGRMXJRQTZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72BN3/c1-77(2,3)60-36-44-70-66(48-60)67-49-61(78(4,5)6)37-45-71(67)84(70)65-51-74-76-75(52-65)83(64-41-34-59(35-42-64)79(7,8)57-27-19-13-20-28-57)73-46-38-62(80(9,10)58-29-21-14-22-30-58)50-69(73)81(76)68-47-56(54-25-17-12-18-26-54)33-43-72(68)82(74)63-39-31-55(32-40-63)53-23-15-11-16-24-53/h11-52H,1-10H3.

What are the key properties of 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene?

11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1086.29 g/mol, XLogP of 19.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8-(4-phenylphenyl)-18-(2-phenylpropan-2-yl)-14-[4-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 166562755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).