3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole

C81H54N4Si — CID 177132574

About 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole

3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 177132574) has the molecular formula C81H54N4Si and a molecular weight of 1111.44 g/mol. Its IUPAC name is 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 177132574
• Molecular Formula: C81H54N4Si
• Molecular Weight: 1111.44 g/mol
• Exact Mass: 1110.41
• IUPAC Name: 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc([Si]5(c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)c6ccc(-c7ccccc7)cc6-c6cc(-c7ccccc7)ccc65)cc4)n3)cc2)cc1
• InChI: InChI=1S/C81H54N4Si/c1-6-19-55(20-7-1)60-33-37-62(38-34-60)79-82-80(63-39-35-61(36-40-63)56-21-8-2-9-22-56)84-81(83-79)64-41-45-69(46-42-64)86(77-49-43-66(58-25-12-4-13-26-58)52-73(77)74-53-67(44-50-78(74)86)59-27-14-5-15-28-59)70-47-48-76-72(54-70)71-31-16-17-32-75(71)85(76)68-30-18-29-65(51-68)57-23-10-3-11-24-57/h1-54H
• InChIKey: UEHHMSLCHGINRD-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.44
LogP ≤ 5	17.66
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 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole?

The IUPAC name of 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole (CID 177132574) is 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole.

What is the SMILES notation for 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole?

The canonical SMILES for 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc([Si]5(c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)c6ccc(-c7ccccc7)cc6-c6cc(-c7ccccc7)ccc65)cc4)n3)cc2)cc1.

What is the InChIKey of 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole?

The InChIKey is UEHHMSLCHGINRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H54N4Si/c1-6-19-55(20-7-1)60-33-37-62(38-34-60)79-82-80(63-39-35-61(36-40-63)56-21-8-2-9-22-56)84-81(83-79)64-41-45-69(46-42-64)86(77-49-43-66(58-25-12-4-13-26-58)52-73(77)74-53-67(44-50-78(74)86)59-27-14-5-15-28-59)70-47-48-76-72(54-70)71-31-16-17-32-75(71)85(76)68-30-18-29-65(51-68)57-23-10-3-11-24-57/h1-54H.

What are the key properties of 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole?

3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 1111.44 g/mol, XLogP of 17.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2,8-diphenylbenzo[b][1]benzosilol-5-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 177132574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).