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

C48H34N4Si — CID 123630446

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

4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 123630446) has the molecular formula C48H34N4Si and a molecular weight of 694.91 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 123630446
• Molecular Formula: C48H34N4Si
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.26
• IUPAC Name: 4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc21
• InChI: InChI=1S/C48H34N4Si/c1-53(2)44-26-13-9-22-39(44)45-46(31-15-14-18-34(29-31)52-41-24-11-6-19-35(41)36-20-7-12-25-42(36)52)49-47(50-48(45)53)32-27-28-38-37-21-8-10-23-40(37)51(43(38)30-32)33-16-4-3-5-17-33/h3-30H,1-2H3
• InChIKey: DNNAOTIGBUTBII-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-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine (CID 123630446) is 4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc21.

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

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

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

4-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-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-(3-carbazol-9-ylphenyl)-9,9-dimethyl-2-(9-phenylcarbazol-2-yl)-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 123630446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).