4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

C51H36N4Si — CID 170927805

About 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 170927805) has the molecular formula C51H36N4Si and a molecular weight of 732.96 g/mol. Its IUPAC name is 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
• PubChem CID: 170927805
• Molecular Formula: C51H36N4Si
• Molecular Weight: 732.96 g/mol
• Exact Mass: 732.27
• IUPAC Name: 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc21
• InChI: InChI=1S/C51H36N4Si/c1-56(2)46-22-11-9-17-40(46)41-30-29-38(32-47(41)56)50-52-49(35-26-23-34(24-27-35)37-28-25-33-13-6-7-14-36(33)31-37)53-51(54-50)43-19-12-21-45-48(43)42-18-8-10-20-44(42)55(45)39-15-4-3-5-16-39/h3-32H,1-2H3
• InChIKey: JTDZQXKNKXCZDJ-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.96
LogP ≤ 5	11.59
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 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The IUPAC name of 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 170927805) is 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The canonical SMILES for 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is C[Si]1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc21.

What is the InChIKey of 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The InChIKey is JTDZQXKNKXCZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4Si/c1-56(2)46-22-11-9-17-40(46)41-30-29-38(32-47(41)56)50-52-49(35-26-23-34(24-27-35)37-28-25-33-13-6-7-14-36(33)31-37)53-51(54-50)43-19-12-21-45-48(43)42-18-8-10-20-44(42)55(45)39-15-4-3-5-16-39/h3-32H,1-2H3.

What are the key properties of 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 732.96 g/mol, XLogP of 11.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 170927805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).