3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine

C52H36N2O3Si — CID 140845147

About 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine

3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine (PubChem CID 140845147) has the molecular formula C52H36N2O3Si and a molecular weight of 764.96 g/mol. Its IUPAC name is 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine.

Molecular Properties

• Compound Name: 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine
• PubChem CID: 140845147
• Molecular Formula: C52H36N2O3Si
• Molecular Weight: 764.96 g/mol
• Exact Mass: 764.25
• IUPAC Name: 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine
• SMILES: C[Si]1(C)c2ccc(N(c3ccccc3)c3cccc4oc5ccccc5c34)cc2-c2oc3cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)ccc3c21
• InChI: InChI=1S/C52H36N2O3Si/c1-58(2)48-30-28-35(53(33-15-5-3-6-16-33)41-21-13-25-45-49(41)37-19-9-11-23-43(37)55-45)31-40(48)51-52(58)39-29-27-36(32-47(39)57-51)54(34-17-7-4-8-18-34)42-22-14-26-46-50(42)38-20-10-12-24-44(38)56-46/h3-32H,1-2H3
• InChIKey: CWZAUWGSXWJWRQ-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.96
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine?

The IUPAC name of 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine (CID 140845147) is 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine.

What is the SMILES notation for 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine?

The canonical SMILES for 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine is C[Si]1(C)c2ccc(N(c3ccccc3)c3cccc4oc5ccccc5c34)cc2-c2oc3cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)ccc3c21.

What is the InChIKey of 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine?

The InChIKey is CWZAUWGSXWJWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O3Si/c1-58(2)48-30-28-35(53(33-15-5-3-6-16-33)41-21-13-25-45-49(41)37-19-9-11-23-43(37)55-45)31-40(48)51-52(58)39-29-27-36(32-47(39)57-51)54(34-17-7-4-8-18-34)42-22-14-26-46-50(42)38-20-10-12-24-44(38)56-46/h3-32H,1-2H3.

What are the key properties of 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine?

3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine has a molecular weight of 764.96 g/mol, XLogP of 13.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,7-N-di(dibenzofuran-1-yl)-10,10-dimethyl-3-N,7-N-diphenyl-[1]benzosilolo[3,2-b][1]benzofuran-3,7-diamine is sourced from PubChem (CID 140845147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).