[8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane

C94H72BN3Si2 — CID 168784239

About [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane

[8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane (PubChem CID 168784239) has the molecular formula C94H72BN3Si2 and a molecular weight of 1310.62 g/mol. Its IUPAC name is [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane
• PubChem CID: 168784239
• Molecular Formula: C94H72BN3Si2
• Molecular Weight: 1310.62 g/mol
• Exact Mass: 1309.54
• IUPAC Name: [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc(N2c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc3B3c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C94H72BN3Si2/c1-94(2,3)70-55-60-88(83(62-70)68-35-14-5-15-36-68)98-90-66-80(100(76-45-22-9-23-46-76,77-47-24-10-25-48-77)78-49-26-11-27-50-78)57-59-85(90)95-84-58-56-79(99(73-39-16-6-17-40-73,74-41-18-7-19-42-74)75-43-20-8-21-44-75)65-89(84)96(71-38-32-37-69(61-71)67-33-12-4-13-34-67)91-63-72(64-92(98)93(91)95)97-86-53-30-28-51-81(86)82-52-29-31-54-87(82)97/h4-66H,1-3H3
• InChIKey: PSWIIPHQDLMDIW-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.62
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane?

The IUPAC name of [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane (CID 168784239) is [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane.

What is the SMILES notation for [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane?

The canonical SMILES for [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane is CC(C)(C)c1ccc(N2c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc3B3c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane?

The InChIKey is PSWIIPHQDLMDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H72BN3Si2/c1-94(2,3)70-55-60-88(83(62-70)68-35-14-5-15-36-68)98-90-66-80(100(76-45-22-9-23-46-76,77-47-24-10-25-48-77)78-49-26-11-27-50-78)57-59-85(90)95-84-58-56-79(99(73-39-16-6-17-40-73,74-41-18-7-19-42-74)75-43-20-8-21-44-75)65-89(84)96(71-38-32-37-69(61-71)67-33-12-4-13-34-67)91-63-72(64-92(98)93(91)95)97-86-53-30-28-51-81(86)82-52-29-31-54-87(82)97/h4-66H,1-3H3.

What are the key properties of [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane?

[8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane has a molecular weight of 1310.62 g/mol, XLogP of 16.25, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-14-(3-phenylphenyl)-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-triphenylsilane is sourced from PubChem (CID 168784239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).