10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole

C47H32FN3SSi — CID 140953316

About 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole

10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole (PubChem CID 140953316) has the molecular formula C47H32FN3SSi and a molecular weight of 717.95 g/mol. Its IUPAC name is 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole.

Molecular Properties

• Compound Name: 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole
• PubChem CID: 140953316
• Molecular Formula: C47H32FN3SSi
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.21
• IUPAC Name: 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole
• SMILES: FC(c1cccc(-c2ccccn2)c1)c1ccc2c3ccc4c(c3n(-c3ccccn3)c2c1)Sc1ccccc1[Si]4(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H32FN3SSi/c48-45(33-15-13-14-32(30-33)39-20-9-11-28-49-39)34-24-25-37-38-26-27-43-47(46(38)51(40(37)31-34)44-23-10-12-29-50-44)52-41-21-7-8-22-42(41)53(43,35-16-3-1-4-17-35)36-18-5-2-6-19-36/h1-31,45H
• InChIKey: ZOKJVCSKLJIFKJ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	9.14
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 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole?

The IUPAC name of 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole (CID 140953316) is 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole.

What is the SMILES notation for 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole?

The canonical SMILES for 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole is FC(c1cccc(-c2ccccn2)c1)c1ccc2c3ccc4c(c3n(-c3ccccn3)c2c1)Sc1ccccc1[Si]4(c1ccccc1)c1ccccc1.

What is the InChIKey of 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole?

The InChIKey is ZOKJVCSKLJIFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32FN3SSi/c48-45(33-15-13-14-32(30-33)39-20-9-11-28-49-39)34-24-25-37-38-26-27-43-47(46(38)51(40(37)31-34)44-23-10-12-29-50-44)52-41-21-7-8-22-42(41)53(43,35-16-3-1-4-17-35)36-18-5-2-6-19-36/h1-31,45H.

What are the key properties of 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole?

10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole has a molecular weight of 717.95 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[fluoro-(3-pyridin-2-ylphenyl)methyl]-5,5-diphenyl-12-pyridin-2-yl-[1,4]benzothiasilino[2,3-a]carbazole is sourced from PubChem (CID 140953316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).