11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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

C111H101BN2 — CID 171443737

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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 171443737) has the molecular formula C111H101BN2 and a molecular weight of 1473.85 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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: 171443737
• Molecular Formula: C111H101BN2
• Molecular Weight: 1473.85 g/mol
• Exact Mass: 1472.81
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cccc5c3C(c3ccccc3)(c3ccc(-c6ccccc6)cc3)c3ccccc3-5)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C111H101BN2/c1-106(2,3)83-61-80(62-84(65-83)107(4,5)6)78-55-59-96-98(63-78)113(104-91(74-39-24-17-25-40-74)66-85(108(7,8)9)67-92(104)75-41-26-18-27-42-75)100-70-87(110(13,14)15)71-101-103(100)112(96)97-60-56-79(64-99(97)114(101)105-93(76-43-28-19-29-44-76)68-86(109(10,11)12)69-94(105)77-45-30-20-31-46-77)88-50-36-51-90-89-49-34-35-52-95(89)111(102(88)90,81-47-32-21-33-48-81)82-57-53-73(54-58-82)72-37-22-16-23-38-72/h16-71H,1-15H3
• InChIKey: WOMIETOIKDYSOF-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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 171443737) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cccc5c3C(c3ccccc3)(c3ccc(-c6ccccc6)cc3)c3ccccc3-5)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

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

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

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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 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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-[9-phenyl-9-(4-phenylphenyl)fluoren-1-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 171443737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).