(13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane

C58H41N3SSi2 — CID 140954516

About (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane

(13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane (PubChem CID 140954516) has the molecular formula C58H41N3SSi2 and a molecular weight of 868.23 g/mol. Its IUPAC name is (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane.

Molecular Properties

• Compound Name: (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
• PubChem CID: 140954516
• Molecular Formula: C58H41N3SSi2
• Molecular Weight: 868.23 g/mol
• Exact Mass: 867.26
• IUPAC Name: (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
• SMILES: c1ccc([Si](c2ccccc2)(c2cccc(-c3ccccn3)c2)c2ccc3c4c5c(ccc4n(-c4ccccn4)c3c2)Sc2ccccc2[Si]5(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C58H41N3SSi2/c1-5-21-43(22-6-1)63(44-23-7-2-8-24-44,47-29-19-20-42(40-47)50-30-15-17-38-59-50)48-34-35-49-52(41-48)61(56-33-16-18-39-60-56)51-36-37-54-58(57(49)51)64(45-25-9-3-10-26-45,46-27-11-4-12-28-46)55-32-14-13-31-53(55)62-54/h1-41H
• InChIKey: JIHMQTCDOXWOIO-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.23
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?

The IUPAC name of (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane (CID 140954516) is (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane.

What is the SMILES notation for (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?

The canonical SMILES for (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane is c1ccc([Si](c2ccccc2)(c2cccc(-c3ccccn3)c2)c2ccc3c4c5c(ccc4n(-c4ccccn4)c3c2)Sc2ccccc2[Si]5(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?

The InChIKey is JIHMQTCDOXWOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3SSi2/c1-5-21-43(22-6-1)63(44-23-7-2-8-24-44,47-29-19-20-42(40-47)50-30-15-17-38-59-50)48-34-35-49-52(41-48)61(56-33-16-18-39-60-56)51-36-37-54-58(57(49)51)64(45-25-9-3-10-26-45,46-27-11-4-12-28-46)55-32-14-13-31-53(55)62-54/h1-41H.

What are the key properties of (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane?

(13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane has a molecular weight of 868.23 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13,13-diphenyl-8-pyridin-2-yl-[1,4]benzothiasilino[3,2-g]carbazol-10-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane is sourced from PubChem (CID 140954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).