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

C47H35N3Si — CID 155787204

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

2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 155787204) has the molecular formula C47H35N3Si and a molecular weight of 669.90 g/mol. Its IUPAC name is 2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 155787204
• Molecular Formula: C47H35N3Si
• Molecular Weight: 669.90 g/mol
• Exact Mass: 669.26
• IUPAC Name: 2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: Cc1ccc([Si]2(c3ccc(C)cc3)c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc32)cc1
• InChI: InChI=1S/C47H35N3Si/c1-32-21-26-37(27-22-32)51(38-28-23-33(2)24-29-38)43-20-12-11-18-40(43)41-30-25-36(31-44(41)51)46-48-45(35-15-7-4-8-16-35)49-47(50-46)42-19-10-9-17-39(42)34-13-5-3-6-14-34/h3-31H,1-2H3
• InChIKey: JPMRFMURGPBJSN-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.90
LogP ≤ 5	8.51
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-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 155787204) is 2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is Cc1ccc([Si]2(c3ccc(C)cc3)c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)cc32)cc1.

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

The InChIKey is JPMRFMURGPBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3Si/c1-32-21-26-37(27-22-32)51(38-28-23-33(2)24-29-38)43-20-12-11-18-40(43)41-30-25-36(31-44(41)51)46-48-45(35-15-7-4-8-16-35)49-47(50-46)42-19-10-9-17-39(42)34-13-5-3-6-14-34/h3-31H,1-2H3.

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

2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 669.90 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155787204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).