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

C58H38N4Si — CID 140805351

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

4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140805351) has the molecular formula C58H38N4Si and a molecular weight of 819.06 g/mol. Its IUPAC name is 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140805351
• Molecular Formula: C58H38N4Si
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.29
• IUPAC Name: 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)nc3c2-c2ccccc2[Si]3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C58H38N4Si/c1-5-21-39(22-6-1)55-54-47-32-16-20-36-52(47)63(41-25-9-3-10-26-41,42-27-11-4-12-28-42)58(54)60-57(59-55)46-31-15-19-35-50(46)62-49-34-18-14-30-45(49)53-51(62)38-37-44-43-29-13-17-33-48(43)61(56(44)53)40-23-7-2-8-24-40/h1-38H
• InChIKey: LMMQBAVGJBCNFI-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 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine (CID 140805351) is 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)nc3c2-c2ccccc2[Si]3(c2ccccc2)c2ccccc2)cc1.

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

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

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

4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-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 4,9,9-triphenyl-2-[2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140805351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).