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

C53H39N3Si — CID 155787135

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

2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 155787135) has the molecular formula C53H39N3Si and a molecular weight of 746.00 g/mol. Its IUPAC name is 2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 155787135
• Molecular Formula: C53H39N3Si
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.29
• IUPAC Name: 2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: Cc1ccc([Si]2(c3ccc(C)cc3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cc32)cc1
• InChI: InChI=1S/C53H39N3Si/c1-36-17-30-45(31-18-36)57(46-32-19-37(2)20-33-46)49-16-10-9-15-47(49)48-34-29-44(35-50(48)57)40-23-27-43(28-24-40)53-55-51(41-13-7-4-8-14-41)54-52(56-53)42-25-21-39(22-26-42)38-11-5-3-6-12-38/h3-35H,1-2H3
• InChIKey: UWLHBRAREXIYCR-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	10.18
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-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 155787135) is 2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is Cc1ccc([Si]2(c3ccc(C)cc3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cc32)cc1.

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

The InChIKey is UWLHBRAREXIYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3Si/c1-36-17-30-45(31-18-36)57(46-32-19-37(2)20-33-46)49-16-10-9-15-47(49)48-34-29-44(35-50(48)57)40-23-27-43(28-24-40)53-55-51(41-13-7-4-8-14-41)54-52(56-53)42-25-21-39(22-26-42)38-11-5-3-6-12-38/h3-35H,1-2H3.

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

2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 746.00 g/mol, XLogP of 10.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-3-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155787135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).