2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C43H31N3OSi — CID 140747446

About 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 140747446) has the molecular formula C43H31N3OSi and a molecular weight of 633.83 g/mol. Its IUPAC name is 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 140747446
• Molecular Formula: C43H31N3OSi
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.22
• IUPAC Name: 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7o6)c5)c4)c3)nc21
• InChI: InChI=1S/C43H31N3OSi/c1-48(2)38-24-9-6-21-35(38)39-40(28-13-4-3-5-14-28)45-41(46-43(39)48)33-19-11-17-31(26-33)29-15-10-16-30(25-29)32-18-12-20-34(27-32)42-44-36-22-7-8-23-37(36)47-42/h3-27H,1-2H3
• InChIKey: IWNYVFYFQTWLIH-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	9.76
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-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 140747446) is 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7o6)c5)c4)c3)nc21.

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

The InChIKey is IWNYVFYFQTWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3OSi/c1-48(2)38-24-9-6-21-35(38)39-40(28-13-4-3-5-14-28)45-41(46-43(39)48)33-19-11-17-31(26-33)29-15-10-16-30(25-29)32-18-12-20-34(27-32)42-44-36-22-7-8-23-37(36)47-42/h3-27H,1-2H3.

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

2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 633.83 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 140747446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).