[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane

C47H37N3OSi — CID 168793001

About [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane

[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane (PubChem CID 168793001) has the molecular formula C47H37N3OSi and a molecular weight of 696.97 g/mol. Its IUPAC name is [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane.

Molecular Properties

• Compound Name: [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane
• PubChem CID: 168793001
• Molecular Formula: C47H37N3OSi
• Molecular Weight: 696.97 g/mol
• Exact Mass: 696.33
• IUPAC Name: [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane
• SMILES: [2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc5c4Oc4ccccc4C5(C([2H])([2H])[2H])C([2H])([2H])[2H])cc3)c3ccccc3n21
• InChI: InChI=1S/C47H37N3OSi/c1-32-16-14-25-41-44(32)48-46-49(39-23-11-12-24-40(39)50(41)46)33-28-30-36(31-29-33)52(34-17-6-4-7-18-34,35-19-8-5-9-20-35)43-27-15-22-38-45(43)51-42-26-13-10-21-37(42)47(38,2)3/h4-31H,1-3H3/i1D3,2D3,3D3
• InChIKey: JSWIQKDMWSPFPO-GQALSZNTSA-N
• XLogP: 8.55
• TPSA: 31.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.97
LogP ≤ 5	8.55
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 [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane?

The IUPAC name of [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane (CID 168793001) is [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane.

What is the SMILES notation for [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane?

The canonical SMILES for [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane is [2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc5c4Oc4ccccc4C5(C([2H])([2H])[2H])C([2H])([2H])[2H])cc3)c3ccccc3n21.

What is the InChIKey of [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane?

The InChIKey is JSWIQKDMWSPFPO-GQALSZNTSA-N. The full InChI is InChI=1S/C47H37N3OSi/c1-32-16-14-25-41-44(32)48-46-49(39-23-11-12-24-40(39)50(41)46)33-28-30-36(31-29-33)52(34-17-6-4-7-18-34,35-19-8-5-9-20-35)43-27-15-22-38-45(43)51-42-26-13-10-21-37(42)47(38,2)3/h4-31H,1-3H3/i1D3,2D3,3D3.

What are the key properties of [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane?

[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane has a molecular weight of 696.97 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane is sourced from PubChem (CID 168793001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).