[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane

C38H33N2OSi+ — CID 172542803

About [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane

[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane (PubChem CID 172542803) has the molecular formula C38H33N2OSi+ and a molecular weight of 567.82 g/mol. Its IUPAC name is [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
• PubChem CID: 172542803
• Molecular Formula: C38H33N2OSi+
• Molecular Weight: 567.82 g/mol
• Exact Mass: 567.27
• IUPAC Name: [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2nc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc23)[n+](C)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C38H33N2OSi/c1-26-20-21-32-33-22-23-35(39-38(33)41-37(32)36(26)34-24-27(2)28(3)25-40(34)4)42(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25H,1-4H3/q+1/i2D3,3D3
• InChIKey: PQHXVVSXZSWZRJ-XERRXZQWSA-N
• XLogP: 5.78
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.82
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane?

The IUPAC name of [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane (CID 172542803) is [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane.

What is the SMILES notation for [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane?

The canonical SMILES for [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane is [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2nc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc23)[n+](C)cc1C([2H])([2H])[2H].

What is the InChIKey of [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane?

The InChIKey is PQHXVVSXZSWZRJ-XERRXZQWSA-N. The full InChI is InChI=1S/C38H33N2OSi/c1-26-20-21-32-33-22-23-35(39-38(33)41-37(32)36(26)34-24-27(2)28(3)25-40(34)4)42(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-25H,1-4H3/q+1/i2D3,3D3.

What are the key properties of [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane?

[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane has a molecular weight of 567.82 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane is sourced from PubChem (CID 172542803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).