7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline

C52H36N2Si — CID 140829238

About 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline

7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline (PubChem CID 140829238) has the molecular formula C52H36N2Si and a molecular weight of 716.96 g/mol. Its IUPAC name is 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline.

Molecular Properties

• Compound Name: 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline
• PubChem CID: 140829238
• Molecular Formula: C52H36N2Si
• Molecular Weight: 716.96 g/mol
• Exact Mass: 716.26
• IUPAC Name: 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline
• SMILES: C[Si]1(C)c2ccccc2-c2c1ccc1c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc21
• InChI: InChI=1S/C52H36N2Si/c1-55(2)47-25-11-10-24-44(47)49-48(55)29-28-45-50(33-14-4-3-5-15-33)53-52(54-51(45)49)38-19-13-18-36(31-38)34-16-12-17-35(30-34)37-26-27-43-41-22-7-6-20-39(41)40-21-8-9-23-42(40)46(43)32-37/h3-32H,1-2H3
• InChIKey: OZBAHVFDDSTTGJ-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

The IUPAC name of 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline (CID 140829238) is 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline.

What is the SMILES notation for 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

The canonical SMILES for 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline is C[Si]1(C)c2ccccc2-c2c1ccc1c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc21.

What is the InChIKey of 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

The InChIKey is OZBAHVFDDSTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2Si/c1-55(2)47-25-11-10-24-44(47)49-48(55)29-28-45-50(33-14-4-3-5-15-33)53-52(54-51(45)49)38-19-13-18-36(31-38)34-16-12-17-35(30-34)37-26-27-43-41-22-7-6-20-39(41)40-21-8-9-23-42(40)46(43)32-37/h3-32H,1-2H3.

What are the key properties of 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline has a molecular weight of 716.96 g/mol, XLogP of 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzosilolo[2,3-h]quinazoline is sourced from PubChem (CID 140829238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).