4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine

C52H34N4Si — CID 140805543

About 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine

4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140805543) has the molecular formula C52H34N4Si and a molecular weight of 742.96 g/mol. Its IUPAC name is 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140805543
• Molecular Formula: C52H34N4Si
• Molecular Weight: 742.96 g/mol
• Exact Mass: 742.26
• IUPAC Name: 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)nc3c2-c2ccccc2[Si]3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C52H34N4Si/c1-5-19-35(20-6-1)49-48-42-29-15-18-32-46(42)57(37-23-9-3-10-24-37,38-25-11-4-12-26-38)51(48)54-52(53-49)56-44-31-17-14-28-41(44)47-45(56)34-33-40-39-27-13-16-30-43(39)55(50(40)47)36-21-7-2-8-22-36/h1-34H
• InChIKey: KOJSCJQXJSYEIQ-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.96
LogP ≤ 5	9.70
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 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine (CID 140805543) is 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine.

What is the SMILES notation for 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine?

The canonical SMILES for 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)nc3c2-c2ccccc2[Si]3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine?

The InChIKey is KOJSCJQXJSYEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4Si/c1-5-19-35(20-6-1)49-48-42-29-15-18-32-46(42)57(37-23-9-3-10-24-37,38-25-11-4-12-26-38)51(48)54-52(53-49)56-44-31-17-14-28-41(44)47-45(56)34-33-40-39-27-13-16-30-43(39)55(50(40)47)36-21-7-2-8-22-36/h1-34H.

What are the key properties of 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine?

4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 742.96 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,9-triphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140805543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).