4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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

C104H78BN3S — CID 170532862

About 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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

4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 170532862) has the molecular formula C104H78BN3S and a molecular weight of 1417.70 g/mol. Its IUPAC name is 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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: 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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: 170532862
• Molecular Formula: C104H78BN3S
• Molecular Weight: 1417.70 g/mol
• Exact Mass: 1416.63
• IUPAC Name: 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc(-c5ccccc5)ccc2B4c2cc(-c4c(-c5cccc6sc7ccccc7c56)cccc4-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc2N3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C104H78BN3S/c1-103(2,3)78-52-54-83-84-55-53-79(104(4,5)6)66-93(84)107(92(83)65-78)91-47-28-45-85(86-46-29-49-98-100(86)87-42-25-26-48-97(87)109-98)99(91)74-51-57-90-89(61-74)105-88-56-50-73(67-30-13-7-14-31-67)62-94(88)108(102-81(71-38-21-11-22-39-71)43-27-44-82(102)72-40-23-12-24-41-72)96-64-77(70-36-19-10-20-37-70)63-95(101(96)105)106(90)80-59-75(68-32-15-8-16-33-68)58-76(60-80)69-34-17-9-18-35-69/h7-66H,1-6H3/i10D,19D,20D,36D,37D
• InChIKey: WUKQZRMGVSRXSX-ZQWZWHISSA-N
• XLogP: 27.17
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1417.70
LogP ≤ 5	27.17
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 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 170532862) is 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc(-c5ccccc5)ccc2B4c2cc(-c4c(-c5cccc6sc7ccccc7c56)cccc4-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc2N3c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c([2H])c1[2H].

What is the InChIKey of 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 WUKQZRMGVSRXSX-ZQWZWHISSA-N. The full InChI is InChI=1S/C104H78BN3S/c1-103(2,3)78-52-54-83-84-55-53-79(104(4,5)6)66-93(84)107(92(83)65-78)91-47-28-45-85(86-46-29-49-98-100(86)87-42-25-26-48-97(87)109-98)99(91)74-51-57-90-89(61-74)105-88-56-50-73(67-30-13-7-14-31-67)62-94(88)108(102-81(71-38-21-11-22-39-71)43-27-44-82(102)72-40-23-12-24-41-72)96-64-77(70-36-19-10-20-37-70)63-95(101(96)105)106(90)80-59-75(68-32-15-8-16-33-68)58-76(60-80)69-34-17-9-18-35-69/h7-66H,1-6H3/i10D,19D,20D,36D,37D.

What are the key properties of 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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?

4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 1417.70 g/mol, XLogP of 27.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-dibenzothiophen-1-yl-6-(2,7-ditert-butylcarbazol-9-yl)phenyl]-14-(2,6-diphenylphenyl)-8-(3,5-diphenylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-17-phenyl-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 170532862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).