5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine

C52H37N3Si — CID 159917413

About 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine

5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 159917413) has the molecular formula C52H37N3Si and a molecular weight of 731.98 g/mol. Its IUPAC name is 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 159917413
• Molecular Formula: C52H37N3Si
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.28
• IUPAC Name: 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4ccc5c(c4)c4c6ccccc6ccc4n5-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)c21
• InChI: InChI=1S/C52H37N3Si/c1-56(2)47-26-12-11-25-43(47)50-51(56)49(39-20-13-18-36(31-39)34-15-5-3-6-16-34)53-52(54-50)40-21-14-19-37(32-40)38-28-29-45-44(33-38)48-42-24-10-9-17-35(42)27-30-46(48)55(45)41-22-7-4-8-23-41/h3-33H,1-2H3
• InChIKey: HXHOIRAWYNNADV-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine (CID 159917413) is 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine.

What is the SMILES notation for 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?

The canonical SMILES for 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3cccc(-c4ccc5c(c4)c4c6ccccc6ccc4n5-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)c21.

What is the InChIKey of 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?

The InChIKey is HXHOIRAWYNNADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3Si/c1-56(2)47-26-12-11-25-43(47)50-51(56)49(39-20-13-18-36(31-39)34-15-5-3-6-16-34)53-52(54-50)40-21-14-19-37(32-40)38-28-29-45-44(33-38)48-42-24-10-9-17-35(42)27-30-46(48)55(45)41-22-7-4-8-23-41/h3-33H,1-2H3.

What are the key properties of 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine?

5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 731.98 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-4-(3-phenylphenyl)-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 159917413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).