6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole

C47H32FN3SSi — CID 140955678

About 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole

6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole (PubChem CID 140955678) has the molecular formula C47H32FN3SSi and a molecular weight of 717.95 g/mol. Its IUPAC name is 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole.

Molecular Properties

• Compound Name: 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole
• PubChem CID: 140955678
• Molecular Formula: C47H32FN3SSi
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.21
• IUPAC Name: 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole
• SMILES: FC(c1cccc(-c2ccccn2)c1)c1cc2c(c3c1Sc1ccccc1[Si]3(c1ccccc1)c1ccccc1)c1ccccc1n2-c1ccccn1
• InChI: InChI=1S/C47H32FN3SSi/c48-45(33-17-15-16-32(30-33)38-23-11-13-28-49-38)37-31-40-44(36-22-7-8-24-39(36)51(40)43-27-12-14-29-50-43)47-46(37)52-41-25-9-10-26-42(41)53(47,34-18-3-1-4-19-34)35-20-5-2-6-21-35/h1-31,45H
• InChIKey: DGNRAVWCFORYEM-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 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole?

The IUPAC name of 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole (CID 140955678) is 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole.

What is the SMILES notation for 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole?

The canonical SMILES for 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole is FC(c1cccc(-c2ccccn2)c1)c1cc2c(c3c1Sc1ccccc1[Si]3(c1ccccc1)c1ccccc1)c1ccccc1n2-c1ccccn1.

What is the InChIKey of 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole?

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

What are the key properties of 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole?

6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]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 6-[fluoro-(3-pyridin-2-ylphenyl)methyl]-13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[2,3-c]carbazole is sourced from PubChem (CID 140955678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).