2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C59H43N3Si — CID 155787296

About 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 155787296) has the molecular formula C59H43N3Si and a molecular weight of 822.10 g/mol. Its IUPAC name is 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 155787296
• Molecular Formula: C59H43N3Si
• Molecular Weight: 822.10 g/mol
• Exact Mass: 821.32
• IUPAC Name: 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)c4)c3)ccc21
• InChI: InChI=1S/C59H43N3Si/c1-63(2)55-28-10-9-27-53(55)54-39-50(33-34-56(54)63)49-24-12-23-48(36-49)47-22-11-19-44(35-47)42-29-31-43(32-30-42)57-60-58(51-25-13-20-45(37-51)40-15-5-3-6-16-40)62-59(61-57)52-26-14-21-46(38-52)41-17-7-4-8-18-41/h3-39H,1-2H3
• InChIKey: HZESYMRIVMLYSY-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.10
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 155787296) is 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cc5)c4)c3)ccc21.

What is the InChIKey of 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is HZESYMRIVMLYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3Si/c1-63(2)55-28-10-9-27-53(55)54-39-50(33-34-56(54)63)49-24-12-23-48(36-49)47-22-11-19-44(35-47)42-29-31-43(32-30-42)57-60-58(51-25-13-20-45(37-51)40-15-5-3-6-16-40)62-59(61-57)52-26-14-21-46(38-52)41-17-7-4-8-18-41/h3-39H,1-2H3.

What are the key properties of 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 822.10 g/mol, XLogP of 14.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)phenyl]phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155787296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).