5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine

C55H40N2Si — CID 140763881

About 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine

5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140763881) has the molecular formula C55H40N2Si and a molecular weight of 757.03 g/mol. Its IUPAC name is 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 140763881
• Molecular Formula: C55H40N2Si
• Molecular Weight: 757.03 g/mol
• Exact Mass: 756.30
• IUPAC Name: 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc(-c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)c4)c3)nc(-c3ccccc3)c21
• InChI: InChI=1S/C55H40N2Si/c1-58(2)50-33-14-11-30-47(50)52-53(58)51(37-18-5-3-6-19-37)56-54(57-52)42-24-16-22-40(35-42)38-20-15-21-39(34-38)41-23-17-27-44(36-41)55(43-25-7-4-8-26-43)48-31-12-9-28-45(48)46-29-10-13-32-49(46)55/h3-36H,1-2H3
• InChIKey: DXZBTMJFXNELJA-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.03
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine (CID 140763881) is 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

What is the SMILES notation for 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The canonical SMILES for 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4cccc(-c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)c4)c3)nc(-c3ccccc3)c21.

What is the InChIKey of 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The InChIKey is DXZBTMJFXNELJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2Si/c1-58(2)50-33-14-11-30-47(50)52-53(58)51(37-18-5-3-6-19-37)56-54(57-52)42-24-16-22-40(35-42)38-20-15-21-39(34-38)41-23-17-27-44(36-41)55(43-25-7-4-8-26-43)48-31-12-9-28-45(48)46-29-10-13-32-49(46)55/h3-36H,1-2H3.

What are the key properties of 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 757.03 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-4-phenyl-2-[3-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140763881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).