8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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

C114H104BN3S2 — CID 171399854

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 171399854) has the molecular formula C114H104BN3S2 and a molecular weight of 1597.09 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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: 171399854
• Molecular Formula: C114H104BN3S2
• Molecular Weight: 1597.09 g/mol
• Exact Mass: 1595.81
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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(C(C)(C)C)c([2H])c2c3c([2H])c(C(C)(C)C)c([2H])c([2H])c3n(-c3ccc4c(c3)N(c3c(-c5ccc(C(C)(C)C)cc5)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(-c5ccc6sc7ccccc7c6c5)cc5c3B4c3cc(-c4cccc6sc7ccccc7c46)ccc3N5c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c2c1[2H]
• InChI: InChI=1S/C114H104BN3S2/c1-109(2,3)76-46-36-69(37-47-76)84-29-23-30-85(70-38-48-77(49-39-70)110(4,5)6)107(84)117-97-58-44-74(83-28-25-35-104-105(83)89-27-20-22-34-102(89)120-104)63-94(97)115-93-57-56-82(116-95-59-54-80(113(13,14)15)66-90(95)91-67-81(114(16,17)18)55-60-96(91)116)68-98(93)118(100-65-75(64-99(117)106(100)115)73-45-61-103-92(62-73)88-26-19-21-33-101(88)119-103)108-86(71-40-50-78(51-41-71)111(7,8)9)31-24-32-87(108)72-42-52-79(53-43-72)112(10,11)12/h19-68H,1-18H3/i54D,55D,59D,60D,66D,67D
• InChIKey: YCXYBONSPNHJDM-ZNXOGBSUSA-N
• XLogP: 31.39
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1597.09
LogP ≤ 5	31.39
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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 171399854) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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(C(C)(C)C)c([2H])c2c3c([2H])c(C(C)(C)C)c([2H])c([2H])c3n(-c3ccc4c(c3)N(c3c(-c5ccc(C(C)(C)C)cc5)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(-c5ccc6sc7ccccc7c6c5)cc5c3B4c3cc(-c4cccc6sc7ccccc7c46)ccc3N5c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c2c1[2H].

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 YCXYBONSPNHJDM-ZNXOGBSUSA-N. The full InChI is InChI=1S/C114H104BN3S2/c1-109(2,3)76-46-36-69(37-47-76)84-29-23-30-85(70-38-48-77(49-39-70)110(4,5)6)107(84)117-97-58-44-74(83-28-25-35-104-105(83)89-27-20-22-34-102(89)120-104)63-94(97)115-93-57-56-82(116-95-59-54-80(113(13,14)15)66-90(95)91-67-81(114(16,17)18)55-60-96(91)116)68-98(93)118(100-65-75(64-99(117)106(100)115)73-45-61-103-92(62-73)88-26-19-21-33-101(88)119-103)108-86(71-40-50-78(51-41-71)111(7,8)9)31-24-32-87(108)72-42-52-79(53-43-72)112(10,11)12/h19-68H,1-18H3/i54D,55D,59D,60D,66D,67D.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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?

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 1597.09 g/mol, XLogP of 31.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-1-yl-11-dibenzothiophen-2-yl-17-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 171399854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).