8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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

C106H88BN3S2 — CID 171596211

About 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 171596211) has the molecular formula C106H88BN3S2 and a molecular weight of 1483.87 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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: 171596211
• Molecular Formula: C106H88BN3S2
• Molecular Weight: 1483.87 g/mol
• Exact Mass: 1482.68
• IUPAC Name: 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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: [2H]c1c([2H])c([2H])c(-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(-n5c6ccccc6c6ccccc65)cc(c42)N3c2c(-c3cccc4sc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C106H88BN3S2/c1-103(2,3)71-54-70(55-72(58-71)104(4,5)6)69-50-52-86-91(57-69)110(101-82(66-34-18-14-19-35-66)59-73(105(7,8)9)60-83(101)67-36-20-15-21-37-67)93-64-75(108-88-44-26-22-38-76(88)77-39-23-27-45-89(77)108)63-92-100(93)107(86)87-56-68(65-32-16-13-17-33-65)51-53-90(87)109(92)102-84(78-42-30-48-96-98(78)80-40-24-28-46-94(80)111-96)61-74(106(10,11)12)62-85(102)79-43-31-49-97-99(79)81-41-25-29-47-95(81)112-97/h13-64H,1-12H3/i13D,16D,17D,32D,33D
• InChIKey: NUJZPXQAUAGGHJ-OWAYFCQJSA-N
• XLogP: 28.79
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1483.87
LogP ≤ 5	28.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 171596211) is 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 [2H]c1c([2H])c([2H])c(-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(-n5c6ccccc6c6ccccc65)cc(c42)N3c2c(-c3cccc4sc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)c([2H])c1[2H].

What is the InChIKey of 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 NUJZPXQAUAGGHJ-OWAYFCQJSA-N. The full InChI is InChI=1S/C106H88BN3S2/c1-103(2,3)71-54-70(55-72(58-71)104(4,5)6)69-50-52-86-91(57-69)110(101-82(66-34-18-14-19-35-66)59-73(105(7,8)9)60-83(101)67-36-20-15-21-37-67)93-64-75(108-88-44-26-22-38-76(88)77-39-23-27-45-89(77)108)63-92-100(93)107(86)87-56-68(65-32-16-13-17-33-65)51-53-90(87)109(92)102-84(78-42-30-48-96-98(78)80-40-24-28-46-94(80)111-96)61-74(106(10,11)12)62-85(102)79-43-31-49-97-99(79)81-41-25-29-47-95(81)112-97/h13-64H,1-12H3/i13D,16D,17D,32D,33D.

What are the key properties of 8-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 1483.87 g/mol, XLogP of 28.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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)-11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 171596211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).