5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C52H33N3SSi — CID 140805821

About 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 140805821) has the molecular formula C52H33N3SSi and a molecular weight of 760.01 g/mol. Its IUPAC name is 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 140805821
• Molecular Formula: C52H33N3SSi
• Molecular Weight: 760.01 g/mol
• Exact Mass: 759.22
• IUPAC Name: 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3)nc3c2[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C52H33N3SSi/c1-4-16-34(17-5-1)48-51-49(42-24-12-15-27-46(42)57(51,37-18-6-2-7-19-37)38-20-8-3-9-21-38)54-52(53-48)35-28-30-36(31-29-35)55-43-25-13-10-23-41(43)47-44(55)33-32-40-39-22-11-14-26-45(39)56-50(40)47/h1-33H
• InChIKey: WSQPFJWHFGEGID-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.01
LogP ≤ 5	10.63
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 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 140805821) is 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3)nc3c2[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is WSQPFJWHFGEGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3SSi/c1-4-16-34(17-5-1)48-51-49(42-24-12-15-27-46(42)57(51,37-18-6-2-7-19-37)38-20-8-3-9-21-38)54-52(53-48)35-28-30-36(31-29-35)55-43-25-13-10-23-41(43)47-44(55)33-32-40-39-22-11-14-26-45(39)56-50(40)47/h1-33H.

What are the key properties of 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 760.01 g/mol, XLogP of 10.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,5,5-triphenyl-[1]benzosilolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 140805821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).