[3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane

C64H44BN3Si — CID 123210171

About [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane

[3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane (PubChem CID 123210171) has the molecular formula C64H44BN3Si and a molecular weight of 893.98 g/mol. Its IUPAC name is [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane
• PubChem CID: 123210171
• Molecular Formula: C64H44BN3Si
• Molecular Weight: 893.98 g/mol
• Exact Mass: 893.34
• IUPAC Name: [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5ccccc5B6c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)ccc43)n2)cc1
• InChI: InChI=1S/C64H44BN3Si/c1-6-21-45(22-7-1)60-44-61(46-23-8-2-9-24-46)67-64(66-60)68-62-36-19-17-34-55(62)57-42-48(38-40-63(57)68)47-37-39-59-56(41-47)54-33-16-18-35-58(54)65(59)49-25-20-32-53(43-49)69(50-26-10-3-11-27-50,51-28-12-4-13-29-51)52-30-14-5-15-31-52/h1-44H
• InChIKey: ASYMCMZEOBSLRA-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.98
LogP ≤ 5	10.45
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 [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane (CID 123210171) is [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)-c5ccccc5B6c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)ccc43)n2)cc1.

What is the InChIKey of [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane?

The InChIKey is ASYMCMZEOBSLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44BN3Si/c1-6-21-45(22-7-1)60-44-61(46-23-8-2-9-24-46)67-64(66-60)68-62-36-19-17-34-55(62)57-42-48(38-40-63(57)68)47-37-39-59-56(41-47)54-33-16-18-35-58(54)65(59)49-25-20-32-53(43-49)69(50-26-10-3-11-27-50,51-28-12-4-13-29-51)52-30-14-5-15-31-52/h1-44H.

What are the key properties of [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane?

[3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane has a molecular weight of 893.98 g/mol, XLogP of 10.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]benzo[b][1]benzoborol-5-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 123210171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).