7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole

C52H33N3SSi — CID 140805444

About 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 140805444) has the molecular formula C52H33N3SSi and a molecular weight of 760.01 g/mol. Its IUPAC name is 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 140805444
• Molecular Formula: C52H33N3SSi
• Molecular Weight: 760.01 g/mol
• Exact Mass: 759.22
• IUPAC Name: 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)c3c(n2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C52H33N3SSi/c1-4-18-34(19-5-1)51-53-50(49-40-27-13-17-31-48(40)57(52(49)54-51,35-20-6-2-7-21-35)36-22-8-3-9-23-36)39-26-11-15-29-44(39)55-43-28-14-10-24-37(43)41-32-42-38-25-12-16-30-46(38)56-47(42)33-45(41)55/h1-33H
• InChIKey: CIZXODDANIBYRG-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 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 140805444) is 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)c3c(n2)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

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

What are the key properties of 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-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 7-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 140805444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).