2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole

C49H35N3OSi — CID 140747471

About 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 140747471) has the molecular formula C49H35N3OSi and a molecular weight of 709.93 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 140747471
• Molecular Formula: C49H35N3OSi
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.25
• IUPAC Name: 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc8ccccc8o7)c6)c5)c4)c3)nc(-c3ccccc3)c21
• InChI: InChI=1S/C49H35N3OSi/c1-54(2)44-27-9-6-24-41(44)46-47(54)45(32-14-4-3-5-15-32)51-48(52-46)39-22-12-20-37(30-39)35-18-10-16-33(28-35)34-17-11-19-36(29-34)38-21-13-23-40(31-38)49-50-42-25-7-8-26-43(42)53-49/h3-31H,1-2H3
• InChIKey: XHFXAPKOXFOIDW-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	11.42
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-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 140747471) is 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole is C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc8ccccc8o7)c6)c5)c4)c3)nc(-c3ccccc3)c21.

What is the InChIKey of 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is XHFXAPKOXFOIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3OSi/c1-54(2)44-27-9-6-24-41(44)46-47(54)45(32-14-4-3-5-15-32)51-48(52-46)39-22-12-20-37(30-39)35-18-10-16-33(28-35)34-17-11-19-36(29-34)38-21-13-23-40(31-38)49-50-42-25-7-8-26-43(42)53-49/h3-31H,1-2H3.

What are the key properties of 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?

2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 709.93 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[3-(5,5-dimethyl-4-phenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 140747471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).