2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine

C45H31N3OSi — CID 162696748

About 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine

2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 162696748) has the molecular formula C45H31N3OSi and a molecular weight of 657.85 g/mol. Its IUPAC name is 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162696748
• Molecular Formula: C45H31N3OSi
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.22
• IUPAC Name: 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6c7ccccc7ccc6c45)n3)cccc21
• InChI: InChI=1S/C45H31N3OSi/c1-50(2)38-20-9-8-16-33(38)41-36(18-11-21-39(41)50)45-47-43(31-24-22-29(23-25-31)28-12-4-3-5-13-28)46-44(48-45)35-17-10-19-37-40(35)34-27-26-30-14-6-7-15-32(30)42(34)49-37/h3-27H,1-2H3
• InChIKey: HNKAZYUNNDJSCZ-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	10.40
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 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine (CID 162696748) is 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6c7ccccc7ccc6c45)n3)cccc21.

What is the InChIKey of 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is HNKAZYUNNDJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OSi/c1-50(2)38-20-9-8-16-33(38)41-36(18-11-21-39(41)50)45-47-43(31-24-22-29(23-25-31)28-12-4-3-5-13-28)46-44(48-45)35-17-10-19-37-40(35)34-27-26-30-14-6-7-15-32(30)42(34)49-37/h3-27H,1-2H3.

What are the key properties of 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine?

2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 657.85 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethylbenzo[b][1]benzosilol-1-yl)-4-naphtho[1,2-b][1]benzofuran-7-yl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162696748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).