14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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

C111H100BN3 — CID 171443605

About 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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

14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 171443605) has the molecular formula C111H100BN3 and a molecular weight of 1486.85 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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: 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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: 171443605
• Molecular Formula: C111H100BN3
• Molecular Weight: 1486.85 g/mol
• Exact Mass: 1485.80
• IUPAC Name: 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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(-c2ccc3c(c2)B2c4ccc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C111H100BN3/c1-106(2,3)79-53-58-96(90(66-79)73-39-25-18-26-40-73)114-100-64-75(85-46-33-49-89-88-45-31-32-50-93(88)111(103(85)89,77-41-27-19-28-42-77)78-43-29-20-30-44-78)51-56-94(100)112-95-63-74(76-61-82(109(10,11)12)65-83(62-76)110(13,14)15)52-57-99(95)115(105-86(71-35-21-16-22-36-71)47-34-48-87(105)72-37-23-17-24-38-72)102-70-84(69-101(114)104(102)112)113-97-59-54-80(107(4,5)6)67-91(97)92-68-81(108(7,8)9)55-60-98(92)113/h16-70H,1-15H3
• InChIKey: OUWFNIYMFBTLKL-UHFFFAOYSA-N
• XLogP: 28.05
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1486.85
LogP ≤ 5	28.05
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 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 171443605) is 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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(-c2ccc3c(c2)B2c4ccc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 OUWFNIYMFBTLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H100BN3/c1-106(2,3)79-53-58-96(90(66-79)73-39-25-18-26-40-73)114-100-64-75(85-46-33-49-89-88-45-31-32-50-93(88)111(103(85)89,77-41-27-19-28-42-77)78-43-29-20-30-44-78)51-56-94(100)112-95-63-74(76-61-82(109(10,11)12)65-83(62-76)110(13,14)15)52-57-99(95)115(105-86(71-35-21-16-22-36-71)47-34-48-87(105)72-37-23-17-24-38-72)102-70-84(69-101(114)104(102)112)113-97-59-54-80(107(4,5)6)67-91(97)92-68-81(108(7,8)9)55-60-98(92)113/h16-70H,1-15H3.

What are the key properties of 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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?

14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 1486.85 g/mol, XLogP of 28.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 171443605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).