11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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

C106H85BN2O2S2 — CID 171596297

About 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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

11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 171596297) has the molecular formula C106H85BN2O2S2 and a molecular weight of 1493.80 g/mol. Its IUPAC name is 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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: 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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: 171596297
• Molecular Formula: C106H85BN2O2S2
• Molecular Weight: 1493.80 g/mol
• Exact Mass: 1492.61
• IUPAC Name: 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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(-c2ccccc2)cc(-c2ccc3c(c2)B2c4ccc(C(C)(C)C)cc4N(c4c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc4-c4cccc5sc6ccccc6c45)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cccc4oc5ccccc5c34)cccc2-c2cccc3sc4ccccc4c23)c1
• InChI: InChI=1S/C106H85BN2O2S2/c1-103(2,3)66-50-51-82-85(59-66)109(102-80(72-36-26-44-91-97(72)77-32-17-21-42-89(77)111-91)57-68(105(7,8)9)58-81(102)73-38-28-48-95-99(73)79-34-19-23-46-93(79)113-95)87-61-69(106(10,11)12)60-86-100(87)107(82)83-56-63(65-53-64(62-29-14-13-15-30-62)54-67(55-65)104(4,5)6)49-52-84(83)108(86)101-74(70-35-25-43-90-96(70)76-31-16-20-41-88(76)110-90)39-24-40-75(101)71-37-27-47-94-98(71)78-33-18-22-45-92(78)112-94/h13-61H,1-12H3
• InChIKey: BJCCNAATIREGKM-UHFFFAOYSA-N
• XLogP: 29.50
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1493.80
LogP ≤ 5	29.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 171596297) is 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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(-c2ccccc2)cc(-c2ccc3c(c2)B2c4ccc(C(C)(C)C)cc4N(c4c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc4-c4cccc5sc6ccccc6c45)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cccc4oc5ccccc5c34)cccc2-c2cccc3sc4ccccc4c23)c1.

What is the InChIKey of 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 BJCCNAATIREGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H85BN2O2S2/c1-103(2,3)66-50-51-82-85(59-66)109(102-80(72-36-26-44-91-97(72)77-32-17-21-42-89(77)111-91)57-68(105(7,8)9)58-81(102)73-38-28-48-95-99(73)79-34-19-23-46-93(79)113-95)87-61-69(106(10,11)12)60-86-100(87)107(82)83-56-63(65-53-64(62-29-14-13-15-30-62)54-67(55-65)104(4,5)6)49-52-84(83)108(86)101-74(70-35-25-43-90-96(70)76-31-16-20-41-88(76)110-90)39-24-40-75(101)71-37-27-47-94-98(71)78-33-18-22-45-92(78)112-94/h13-61H,1-12H3.

What are the key properties of 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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?

11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 1493.80 g/mol, XLogP of 29.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-14-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-(2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-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 171596297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).