11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine

C43H32N6OSi — CID 140937482

About 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine

11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine (PubChem CID 140937482) has the molecular formula C43H32N6OSi and a molecular weight of 676.86 g/mol. Its IUPAC name is 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine.

Molecular Properties

• Compound Name: 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine
• PubChem CID: 140937482
• Molecular Formula: C43H32N6OSi
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.24
• IUPAC Name: 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine
• SMILES: C[Si]1(C)Oc2ccccc2N(c2ccc3nc4n(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc5n4c3c2)c2ccccc21
• InChI: InChI=1S/C43H32N6OSi/c1-51(2)41-24-14-12-22-38(41)47(37-21-11-13-23-40(37)50-51)31-25-26-32-39(27-31)48-35-19-9-10-20-36(35)49(43(48)46-32)42-44-33(29-15-5-3-6-16-29)28-34(45-42)30-17-7-4-8-18-30/h3-28H,1-2H3
• InChIKey: GEALBDQKYCLWGL-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 60.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine?

The IUPAC name of 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine (CID 140937482) is 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine.

What is the SMILES notation for 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine?

The canonical SMILES for 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine is C[Si]1(C)Oc2ccccc2N(c2ccc3nc4n(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc5n4c3c2)c2ccccc21.

What is the InChIKey of 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine?

The InChIKey is GEALBDQKYCLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6OSi/c1-51(2)41-24-14-12-22-38(41)47(37-21-11-13-23-40(37)50-51)31-25-26-32-39(27-31)48-35-19-9-10-20-36(35)49(43(48)46-32)42-44-33(29-15-5-3-6-16-29)28-34(45-42)30-17-7-4-8-18-30/h3-28H,1-2H3.

What are the key properties of 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine?

11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine has a molecular weight of 676.86 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-6,6-dimethylbenzo[c][2,5,1]benzoxazasilepine is sourced from PubChem (CID 140937482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).