8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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

C114H124BN3 — CID 172503693

About 8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 172503693) has the molecular formula C114H124BN3 and a molecular weight of 1547.08 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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: 172503693
• Molecular Formula: C114H124BN3
• Molecular Weight: 1547.08 g/mol
• Exact Mass: 1545.99
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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)c1ccc(-c2cccc(-c3c(C(C)(C)C)cccc3C(C)(C)C)c2N2c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3B3c4ccc(-c5cccc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)cc1
• InChI: InChI=1S/C114H124BN3/c1-106(2,3)78-51-47-73(48-52-78)86-43-35-44-87(102-92(113(22,23)24)45-36-46-93(102)114(25,26)27)104(86)117-99-63-76(77-60-82(110(13,14)15)64-83(61-77)111(16,17)18)50-56-95(99)115-94-55-49-75(74-41-34-42-79(59-74)107(4,5)6)62-98(94)118(105-88(71-37-30-28-31-38-71)67-84(112(19,20)21)68-89(105)72-39-32-29-33-40-72)101-70-85(69-100(117)103(101)115)116-96-57-53-80(108(7,8)9)65-90(96)91-66-81(109(10,11)12)54-58-97(91)116/h28-70H,1-27H3
• InChIKey: UFLRYAPYAWUIDO-UHFFFAOYSA-N
• XLogP: 30.55
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1547.08
LogP ≤ 5	30.55
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-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 172503693) is 8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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)c1ccc(-c2cccc(-c3c(C(C)(C)C)cccc3C(C)(C)C)c2N2c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3B3c4ccc(-c5cccc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)cc1.

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 UFLRYAPYAWUIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H124BN3/c1-106(2,3)78-51-47-73(48-52-78)86-43-35-44-87(102-92(113(22,23)24)45-36-46-93(102)114(25,26)27)104(86)117-99-63-76(77-60-82(110(13,14)15)64-83(61-77)111(16,17)18)50-56-95(99)115-94-55-49-75(74-41-34-42-79(59-74)107(4,5)6)62-98(94)118(105-88(71-37-30-28-31-38-71)67-84(112(19,20)21)68-89(105)72-39-32-29-33-40-72)101-70-85(69-100(117)103(101)115)116-96-57-53-80(108(7,8)9)65-90(96)91-66-81(109(10,11)12)54-58-97(91)116/h28-70H,1-27H3.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 1547.08 g/mol, XLogP of 30.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 172503693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).