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

C49H36N4Si — CID 140747356

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

9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140747356) has the molecular formula C49H36N4Si and a molecular weight of 708.94 g/mol. Its IUPAC name is 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140747356
• Molecular Formula: C49H36N4Si
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.27
• IUPAC Name: 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c4)c3)nc21
• InChI: InChI=1S/C49H36N4Si/c1-54(2)44-29-12-9-26-41(44)45-46(33-16-5-3-6-17-33)51-47(52-49(45)54)38-22-14-20-36(31-38)34-18-13-19-35(30-34)37-21-15-23-39(32-37)48-50-42-27-10-11-28-43(42)53(48)40-24-7-4-8-25-40/h3-32H,1-2H3
• InChIKey: VHQKLVSRDPZGHQ-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	10.95
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 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine (CID 140747356) is 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

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

The canonical SMILES for 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)c4)c3)nc21.

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

The InChIKey is VHQKLVSRDPZGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4Si/c1-54(2)44-29-12-9-26-41(44)45-46(33-16-5-3-6-17-33)51-47(52-49(45)54)38-22-14-20-36(31-38)34-18-13-19-35(30-34)37-21-15-23-39(32-37)48-50-42-27-10-11-28-43(42)53(48)40-24-7-4-8-25-40/h3-32H,1-2H3.

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

9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 708.94 g/mol, XLogP of 10.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-4-phenyl-2-[3-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140747356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).