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

C111H101BN2 — CID 172526603

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

14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 172526603) has the molecular formula C111H101BN2 and a molecular weight of 1473.85 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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: 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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: 172526603
• Molecular Formula: C111H101BN2
• Molecular Weight: 1473.85 g/mol
• Exact Mass: 1472.81
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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)c1cc(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc(c42)N3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C111H101BN2/c1-106(2,3)85-58-80(59-86(68-85)107(4,5)6)76-54-56-99-98(64-76)112-97-55-53-77(81-60-87(108(7,8)9)69-88(61-81)109(10,11)12)65-100(97)114(105-93(74-41-26-18-27-42-74)70-89(110(13,14)15)71-94(105)75-43-28-19-29-44-75)102-67-82(66-101(104(102)112)113(99)90-62-78(72-37-22-16-23-38-72)57-79(63-90)73-39-24-17-25-40-73)91-50-36-52-96-103(91)92-49-34-35-51-95(92)111(96,83-45-30-20-31-46-83)84-47-32-21-33-48-84/h16-71H,1-15H3
• InChIKey: LKLIFQWTHHCXNX-UHFFFAOYSA-N
• XLogP: 28.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1473.85
LogP ≤ 5	28.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 172526603) is 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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)c1cc(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)cc(c42)N3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 LKLIFQWTHHCXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H101BN2/c1-106(2,3)85-58-80(59-86(68-85)107(4,5)6)76-54-56-99-98(64-76)112-97-55-53-77(81-60-87(108(7,8)9)69-88(61-81)109(10,11)12)65-100(97)114(105-93(74-41-26-18-27-42-74)70-89(110(13,14)15)71-94(105)75-43-28-19-29-44-75)102-67-82(66-101(104(102)112)113(99)90-62-78(72-37-22-16-23-38-72)57-79(63-90)73-39-24-17-25-40-73)91-50-36-52-96-103(91)92-49-34-35-51-95(92)111(96,83-45-30-20-31-46-83)84-47-32-21-33-48-84/h16-71H,1-15H3.

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

14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 1473.85 g/mol, XLogP of 28.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-4,17-bis(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-4-yl)-8-(3,5-diphenylphenyl)-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 172526603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).