11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole

C52H33N3SSi — CID 164730389

About 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole

11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole (PubChem CID 164730389) has the molecular formula C52H33N3SSi and a molecular weight of 760.01 g/mol. Its IUPAC name is 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 164730389
• Molecular Formula: C52H33N3SSi
• Molecular Weight: 760.01 g/mol
• Exact Mass: 759.22
• IUPAC Name: 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3c(n2)-c2ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc2[Si]3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C52H33N3SSi/c1-5-17-34(18-6-1)49-51-50(54-52(53-49)35-19-7-2-8-20-35)41-30-29-36(31-48(41)57(51,37-21-9-3-10-22-37)38-23-11-4-12-24-38)55-44-27-15-13-25-39(44)42-33-47-43(32-45(42)55)40-26-14-16-28-46(40)56-47/h1-33H
• InChIKey: WUJLFNVYCRRXHH-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 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole (CID 164730389) is 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)c3c(n2)-c2ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc2[Si]3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole?

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

What are the key properties of 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole?

11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]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 11-(2,4,5,5-tetraphenyl-[1]benzosilolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 164730389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).