[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane

C33H40NOSi+ — CID 155638317

About [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane

[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane (PubChem CID 155638317) has the molecular formula C33H40NOSi+ and a molecular weight of 494.78 g/mol. Its IUPAC name is [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
• PubChem CID: 155638317
• Molecular Formula: C33H40NOSi+
• Molecular Weight: 494.78 g/mol
• Exact Mass: 494.29
• IUPAC Name: [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
• SMILES: Cc1cc2c(oc3ccccc32)c(-c2c3ccc([Si](C(C)C)(C(C)C)C(C)C)cc3cc[n+]2C)c1C
• InChI: InChI=1S/C33H40NOSi/c1-20(2)36(21(3)4,22(5)6)26-14-15-27-25(19-26)16-17-34(9)32(27)31-24(8)23(7)18-29-28-12-10-11-13-30(28)35-33(29)31/h10-22H,1-9H3/q+1
• InChIKey: JUUXCDOWXHMHRL-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.78
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane?

The IUPAC name of [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane (CID 155638317) is [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane.

What is the SMILES notation for [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane?

The canonical SMILES for [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane is Cc1cc2c(oc3ccccc32)c(-c2c3ccc([Si](C(C)C)(C(C)C)C(C)C)cc3cc[n+]2C)c1C.

What is the InChIKey of [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane?

The InChIKey is JUUXCDOWXHMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40NOSi/c1-20(2)36(21(3)4,22(5)6)26-14-15-27-25(19-26)16-17-34(9)32(27)31-24(8)23(7)18-29-28-12-10-11-13-30(28)35-33(29)31/h10-22H,1-9H3/q+1.

What are the key properties of [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane?

[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane has a molecular weight of 494.78 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 155638317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).