8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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

C118H97BN2S2 — CID 171596282

About 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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

8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 171596282) has the molecular formula C118H97BN2S2 and a molecular weight of 1618.03 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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: 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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: 171596282
• Molecular Formula: C118H97BN2S2
• Molecular Weight: 1618.03 g/mol
• Exact Mass: 1616.72
• IUPAC Name: 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc4c2B3c2cc(-c3cccc(-c5ccccc5)c3)ccc2N4c2c(-c3cccc4sc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C118H97BN2S2/c1-115(2,3)88-63-86(64-89(69-88)116(4,5)6)82-55-57-100-103(66-82)121(113-96(77-41-24-16-25-42-77)70-90(117(7,8)9)71-97(113)78-43-26-17-27-44-78)105-68-87(85-61-83(75-37-20-14-21-38-75)60-84(62-85)76-39-22-15-23-40-76)67-104-112(105)119(100)101-65-81(80-46-32-45-79(59-80)74-35-18-13-19-36-74)56-58-102(101)120(104)114-98(92-49-33-53-108-110(92)94-47-28-30-51-106(94)122-108)72-91(118(10,11)12)73-99(114)93-50-34-54-109-111(93)95-48-29-31-52-107(95)123-109/h13-73H,1-12H3
• InChIKey: NKXNEALZXHISQI-UHFFFAOYSA-N
• XLogP: 32.37
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1618.03
LogP ≤ 5	32.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 171596282) is 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc4c2B3c2cc(-c3cccc(-c5ccccc5)c3)ccc2N4c2c(-c3cccc4sc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)cc(C(C)(C)C)c1.

What is the InChIKey of 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 NKXNEALZXHISQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H97BN2S2/c1-115(2,3)88-63-86(64-89(69-88)116(4,5)6)82-55-57-100-103(66-82)121(113-96(77-41-24-16-25-42-77)70-90(117(7,8)9)71-97(113)78-43-26-17-27-44-78)105-68-87(85-61-83(75-37-20-14-21-38-75)60-84(62-85)76-39-22-15-23-40-76)67-104-112(105)119(100)101-65-81(80-46-32-45-79(59-80)74-35-18-13-19-36-74)56-58-102(101)120(104)114-98(92-49-33-53-108-110(92)94-47-28-30-51-106(94)122-108)72-91(118(10,11)12)73-99(114)93-50-34-54-109-111(93)95-48-29-31-52-107(95)123-109/h13-73H,1-12H3.

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

8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 1618.03 g/mol, XLogP of 32.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-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 171596282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).