4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine

C48H34N4Si — CID 154010418

About 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine

4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 154010418) has the molecular formula C48H34N4Si and a molecular weight of 694.91 g/mol. Its IUPAC name is 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 154010418
• Molecular Formula: C48H34N4Si
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.26
• IUPAC Name: 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c21
• InChI: InChI=1S/C48H34N4Si/c1-53(2)44-23-13-9-19-39(44)46-47(53)45(31-24-27-34(28-25-31)51-40-20-10-6-16-35(40)36-17-7-11-21-41(36)51)49-48(50-46)32-26-29-38-37-18-8-12-22-42(37)52(43(38)30-32)33-14-4-3-5-15-33/h3-30H,1-2H3
• InChIKey: IBGPDHBROPEZJU-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	10.81
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 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine (CID 154010418) is 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine is C[Si]1(C)c2ccccc2-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c21.

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

The InChIKey is IBGPDHBROPEZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4Si/c1-53(2)44-23-13-9-19-39(44)46-47(53)45(31-24-27-34(28-25-31)51-40-20-10-6-16-35(40)36-17-7-11-21-41(36)51)49-48(50-46)32-26-29-38-37-18-8-12-22-42(37)52(43(38)30-32)33-14-4-3-5-15-33/h3-30H,1-2H3.

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

4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 694.91 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-carbazol-9-ylphenyl)-5,5-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 154010418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).