4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine

C58H38N4Si — CID 140804942

About 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine

4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine (PubChem CID 140804942) has the molecular formula C58H38N4Si and a molecular weight of 819.06 g/mol. Its IUPAC name is 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• PubChem CID: 140804942
• Molecular Formula: C58H38N4Si
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.29
• IUPAC Name: 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)c3)nc3c2[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C58H38N4Si/c1-5-20-39(21-6-1)55-57-56(47-32-15-18-35-54(47)63(57,43-26-9-3-10-27-43)44-28-11-4-12-29-44)60-58(59-55)40-22-19-25-42(36-40)62-51-34-17-14-31-46(51)49-37-52-48(38-53(49)62)45-30-13-16-33-50(45)61(52)41-23-7-2-8-24-41/h1-38H
• InChIKey: FSEOTOLFLLQPGD-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	11.36
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 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The IUPAC name of 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine (CID 140804942) is 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine.

What is the SMILES notation for 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The canonical SMILES for 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)c3)nc3c2[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

The InChIKey is FSEOTOLFLLQPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4Si/c1-5-20-39(21-6-1)55-57-56(47-32-15-18-35-54(47)63(57,43-26-9-3-10-27-43)44-28-11-4-12-29-44)60-58(59-55)40-22-19-25-42(36-40)62-51-34-17-14-31-46(51)49-37-52-48(38-53(49)62)45-30-13-16-33-50(45)61(52)41-23-7-2-8-24-41/h1-38H.

What are the key properties of 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine?

4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine has a molecular weight of 819.06 g/mol, XLogP of 11.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,5-triphenyl-2-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[3,2-d]pyrimidine is sourced from PubChem (CID 140804942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).